Indian Journal of Pharmaceutical Chemistry and Analytical Techniques
The Indian Journal of Pharmaceutical Chemistry and Analytical Techniques (IJPCAT)is an international peer-reviewed devoted to pharmaceutical, organic, inorganic, physical, analytical, and Biochemistry. IJPCAT aims to increase the impact of pharmaceutical research in academia and industry, with a strong emphasis on quality and originality. IJPCAT publishes original research articles, short communications, and review articles on all pharmaceutical chemistry, organic chemistry, inorganic chemistry, physical chemistry, analytical chemistry, biochemistry, materials science, environmental chemistry, and nanotechnology.
Quantum Dots in Materia Medica: Emerging Tools for Bioimaging and Targeted Drug Delivery
Quantum dots (QDs) have revolutionized biomedical sciences by offering exceptional optical, electronic, and chemical versatility for simultaneous imaging, diagnostics, and targeted drug delivery. These semiconductor nanocrystals (2–10 nm), with their size-dependent fluorescence, high quantum yield, and superior photostability compared to conventional organic dyes, enable multiplexed bioimaging, real-time drug tracking, and precisely controlled theranostic applications. The tunable surface chemistry of QDs allows functional modification with targeting ligands, therapeutic agents, and biocompatible coatings, facilitating receptor-mediated targeting and stimuli-responsive drug release across diverse disease contexts. Advanced synthesis strategies—including colloidal, hydrothermal, and green (biogenic) methods—have enabled the production of eco-friendly alternatives to heavy-metal-based QDs, such as carbon quantum dots, graphene QDs, and silicon-based systems, which maintain superior optical performance while minimizing cytotoxicity concerns. Functionally, QDs act as multifunctional nanocarriers via mechanisms including fluorescence resonance energy transfer (FRET), pH-responsive release, enzyme-triggered activation, and light-mediated delivery. Pharmacokinetically, QD biodistribution is governed by size, surface charge, and coating, with optimal formulations achieving prolonged circulation and tissue-specific accumulation. Clinical successes in tumor imaging, gene delivery tracking, and theranostic platforms underscore their translational potential. However, challenges including long-term toxicity from heavy metals, physicochemical stability in biological fluids, batch-to-batch reproducibility, and regulatory standardization remain critical barriers. The integration of artificial intelligence for imaging interpretation and predictive pharmacokinetic modeling, alongside advances in biodegradable and personalized QD engineering, represents the next frontier. Collectively, quantum dots epitomize the convergence of materials science, molecular pharmacology, and digital health—transforming precision diagnostics and therapy into seamlessly integrated, patient-centric nanomedicines.
Quantum Dots, Nanomedicine, Targeted Drug Delivery, Bioimaging, Theranostics, Fluorescence, Nanocarriers, Photodynamic Therapy, Carbon Quantum Dots, Biodistribution, Pharmacokinetics, Precision Medicine, Stimuli-Responsive Delivery, Metal-Free Nanoparticles
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Pharmacological Evaluation of Metal–Organic Frameworks (MOFs): Emerging Nanocarriers in Modern Pharmaceutics
Metal–organic frameworks (MOFs) have emerged as powerful next-generation nanocarriers in modern pharmaceutics, offering unique advantages over conventional delivery systems through their exceptional porosity, tunability, and modular architecture. This review provides a comprehensive evaluation of MOF-based drug delivery platforms, emphasizing their structural fundamentals, synthesis strategies, drug-loading mechanisms, pharmacokinetics, and therapeutic potential. Pharmaceutical-grade MOFs are now engineered through advanced solvothermal, microwave-assisted, mechanochemical, and microfluidic methods, supported by green chemistry innovations and precise post-synthetic modifications. Their versatile loading mechanisms accommodate small-molecule drugs, biomacromolecules, and nucleic acids, while physicochemical attributes—such as pore size, surface chemistry, and degradability—dictate in vivo biodistribution and release kinetics. MOFs demonstrated significant pharmacological applications in cancer therapy, antimicrobial and antiviral treatment, gene delivery, gas storage, and enzyme-based therapeutics. However, concerns regarding cytotoxicity, degradation products, immunogenicity, and long-term accumulation highlight the importance of rigorous toxicological evaluation and biosafety-focused design. Emerging trends—including biomimetic coatings, MOF–polymer hybrids, stimuli-responsive systems, AI-guided design, and theranostic platforms—are rapidly advancing their clinical relevance. Despite ongoing challenges related to scalability, reproducibility, and regulatory approval, MOF nanocarriers hold strong potential to revolutionize personalized and precision medicine through smart, adaptable, and multifunctional therapeutic delivery systems
Metal–Organic Frameworks (Mofs); Nanocarriers; Drug Delivery; Pharmacokinetics; Biodistribution; Nucleic Acid Delivery; Anticancer Therapy; Biomimetic Coatings; Stimuli-Responsive Systems; Theranostics; Pharmaceutical Nanotechnology
Synthesis and Characterization of Novel Organometallic Complexes for Catalytic Applications
The discovery of effective organometallic catalysts is instrumental in driving catalytic processes in numerous industrial processes. The present research examines the synthesis, characterization, and catalytic activity of new organometallic complexes, including palladium (II) acetate (Pd(OAc)₂), platinum (II) chloride (PtCl₂), and rhodium (III) chloride (RhCl₃), and their ligand-based analogues. The complexes were prepared and characterized through NMR, IR, and XRD spectroscopy to establish their purity and structure. Catalytic experiments for hydrogenation and cross-coupling reactions were carried out, and the data indicated that Pd(OAc)₂ (ligand present) showed the highest catalytic activity, with 95% conversion and 93% yield for hydrogenation and 88% conversion and 85% yield for cross-coupling. Statistical evaluation by ANOVA supported the importance of differences in catalytic performance, where the Pd(OAc)₂ complexes were better than the rest of the tested catalysts. This research reveals the improved catalytic activity of Pd(OAc)₂ (with ligand), giving important insights into future industrial catalysis applications. The results imply that optimization and further investigation into ligand changes could result in more efficient and selective catalysts for a vast array of reactions
Organometallic complexes, Palladium acetate (Pd(OAc)₂), Platinum chloride (PtCl₂), Rhodium chloride (RhCl₃), Catalytic efficiency, Hydrogenation reaction, Cross coupling reaction
Analytical Method Validation in Pharmaceutical Quality Control: Current Guidelines and Challenges
Analytical method validation (AMV) in the veterinary field forms an important aspect of quality control in pharmaceutical companies in which drugs are used to treat various species of animals to guarantees safety, efficacy and regulatory actions are adhered to. This review points to the significance of the species-based approaches in pharmacokinetics of drug absorption, distribution, metabolism, and residue detection with a focus on the issues of physiological diversity, complex biological samples and ethical requirement. Modern methods such as HPLC, UPLC, GC, LC-MS/MS, UV-Vis, and FTIR are characterized by sensitivity, specificity, and reproducibility and newer techniques such as capillary electrophoresis and microfluidic-based technology, high-resolution mass spectrometry and bioinformatics-directed validation incorporates enhanced sensitivity, specificity, reproducibility, reduced sample volumes, and increased throughput. Future methodological advances in multi-dimensional platforms, green analytical chemistry, chemometrics, and machine learning offer new ways of addressing matrix effects and resource limitations and regulatory limitations. Taken together, these strategies can contribute to effective veterinary drug monitoring, food safety, and sustainable and species-specific AMV practices and direct future research at achieving harmonized and technologically more advanced validation processes.
Veterinary Pharmaceuticals, Analytical Method Validation, Species-Specific Validation, LC-MS/MS, Microfluidics, Chemometrics, Residue Monitoring, Green Analytical Chemistry
Artificial Intelligence (AI): Drug Design and Formulation
The way pharmaceutical companies find, develop, and evaluate new treatments is changing as a result of the combination of AI and machine learning. This method is more accurate and efficient, which not only expedites drug discovery but also raises the likelihood of successful drug approvals. AI-driven formulation design has emerged as a potential technique in recent years to enhance the body's absorption and distribution of medications. AI also has the ability to improve drug distribution, which is essential to guaranteeing that medications go to their targeted locations.One significant benefit of AI-assisted formulation design is the potential to increase drug bioavailability. Many medications have limited distribution choices due to issues like low solubility or stability; however, AI interventions can improve formulations and bring novel delivery techniques like tailored drug administration. By lowering the number of tests required to find the best preparation, collaborating with AI in formulation design speeds up the entire formulation development process and aids in the rapid creation of novel drugs.
Artificial intelligence, Machine learning, Drug Design, Pharmaceutical Industry.
Green Pharmaceutical Manufacturing: A Focus on Sustainable Approaches to Drug Formulation Development, Production & Case Studies
Pharmaceutical manufacturing is a cornerstone of modern medicine but it’s also one of the most resource-intensive and environmentally burdensome industrial sectors. Traditional synthesis and formulation processes consume massive amounts of energy, water, and toxic solvents, generating significant waste and greenhouse emissions. The concept of green pharmaceutical manufacturing has emerged as a transformative framework that integrates sustainability principles into every stage of the drug lifecycle as from raw material sourcing and process development to formulation and packaging. This review discusses the major sustainable approaches in pharmaceutical production, including green chemistry, solvent substitution, biocatalysis, continuous manufacturing, renewable feedstocks and eco-friendly formulation technologies. It also explores Life Cycle Assessment (LCA), regulatory initiatives and industrial case studies which demonstrates shift toward cleaner, safer and more efficient drug production systems.
Green Chemistry, Sustainable Manufacturing, Pharmaceutical Formulation, Eco-Design, Biocatalysis, Solvent-Free Synthesis, Continuous Processing, Life Cycle Assessment
Copyright (c) 2025 Indian Journal of Pharmaceutical Chemistry and Analytical Techniques
Quantitative Analysis of Nanoparticles in Complex Biological Matrices: Insights from Preclinical Studies
Nanoparticles (NPs) have emerged as crucial agents in biomedical applications, including drug delivery, imaging, and diagnostics. Accurate quantification of nanoparticles in complex biological matrices, such as blood, tissue, and organs, is essential for understanding their biodistribution, pharmacokinetics, and toxicological profiles. This review comprehensively examines analytical methodologies employed in preclinical animal studies for nanoparticle quantification, highlighting their advantages, limitations, and suitability for different nanoparticle types. Key findings indicate that while techniques like inductively coupled plasma mass spectrometry (ICP-MS), atomic absorption spectroscopy (AAS), and fluorescence-based imaging provide sensitive and reliable results, challenges persist in matrix interferences, sample preparation, and detection limits. The review emphasizes the importance of methodological standardization and proposes future directions to enhance quantitative accuracy, reproducibility, and translational relevance.
Nanoparticles, Quantification, Biological Matrices, ICP-MS, AAS, Fluorescence Imaging, Preclinical Studies, Biodistribution, Pharmacokinetics, Toxicology
Development of Green Analytical Methods for Trace Heavy Metal Detection in Water Samples
The development of sensitive, precise, and environmentally acceptable analytical techniques for the identification of heavy metals in water has become necessary due to the growing concern over environmental pollution by these metals, including lead (Pb), cadmium (Cd), mercury (Hg), and arsenic (As). Conventional analytical methods frequently use energy-intensive processes, hazardous chemicals, and large solvent usage, all of which run counter to the ideas of green chemistry. The development and validation of green analytical techniques for the detection of trace heavy metals in water samples using plant-based extractants, biodegradable solvents, and energy-efficient technologies such portable electrochemical sensors and green spectrophotometry are the main goals of this project. After analyzing a number of water samples gathered from various sources, the developed techniques were assessed for sensitivity, selectivity, reproducibility, and eco-sustainability. The findings showed that while having less of an adverse effect on the environment, green approaches were just as sensitive as traditional methods. This study offers a viable framework for upcoming analytical procedures and demonstrates the viability of incorporating green chemistry concepts into environmental monitoring.
Green analytical chemistry, heavy metals, water quality, eco-friendly detection, trace analysis
Artificial Intelligence-Assisted Analytical Method Development
The research examines how Artificial Intelligence (AI) can be applied to revolutionize the development of analytical methods by leveraging the weaknesses of the traditional trial-and-error method. Based on the descriptive and exploratory research design, the study is a synthesis of secondary sources in 50 peer-reviewed articles, industry reports, and case-based studies that were published between 2015 and 2025. The results indicate that AI-supported approaches are far much better than traditional ones in a variety of aspects. The optimization cycles were cut by 58 percent, parameter accuracy also improved by 19 percent, and the general efficiency of the process was enhanced by a cut in the development time of 45 percent, a reduction in cost of 38 percent and reduction in human error by 52 percent. Pharmaceutical analysis, environmental chemistry, and food quality testing case studies further attested that the reproducibility always increased above 89 percent in contrast with a common of 73 percent through the conventional techniques. In spite of these developments, problems like the scarcity of data, interpretation problems, and regulatory acceptability were discovered. Nevertheless, potential adoption in the future is high where it is estimated that the integration level is more than 77 percent in all of the categories evaluated. The paper highlights the role of AI in improving efficiency, accuracy and reproducibility and minimizing dependency on resources hence presenting substantial advantages to the laboratories, industries and regulatory authorities. On the whole, AI can be discussed as one of the defining tools that can make an analytical procedure redefined, innovative, and become more reliable in terms of scientific practices.
Artificial Intelligence, Analytical Method Development, Optimization, Reproducibility, Efficiency, Pharmaceutical Sciences, Data-Driven Analysis.
Recent Advances in Benzoxazole Synthesis: A Therapeutic Perspective on Antidepressant and Anxiolytic Activity
Benzoxazole derivatives have garnered significant attention in medicinal chemistry due to their diverse pharmacological activities, including antimicrobial, anticancer, and notably, central nervous system (CNS) effects such as antidepressant and anxiolytic properties. Recent advancements in the synthesis of benzoxazole compounds have led to the development of novel derivatives with enhanced therapeutic potential. Studies have demonstrated that structural modifications of the benzoxazole nucleus can yield compounds exhibiting significant antidepressant-like effects in animal models. For instance, certain benzoxazole derivatives have shown high affinities for serotonin receptors, which are implicated in mood regulation, thereby producing marked antidepressant-like effects in behavioral tests such as the forced swimming test (FST) and the tail suspension test (TST). Furthermore, the incorporation of specific functional groups, such as triazole moieties, into the benzoxazole scaffold has resulted in compounds with dose-dependent antidepressant-like activity, highlighting the importance of molecular hybridization strategies in drug design. Additionally, benzoxazole derivatives have been explored for their anxiolytic potential, with certain compounds exhibiting promising activity in preclinical studies. These findings underscore the therapeutic relevance of benzoxazole-based compounds and provide a foundation for the development of new antidepressant and anxiolytic agents.​
Benzoxazole Derivatives, Antidepressant Activity, Anxiolytic Potential, Synthetic Advances, CNS Drug Development
Synthesis of Different Benzoxazole Derivatives for The Evaluation of Anti-Anxiety/Anti-Depressants
Anxiety and depression are among the most prevalent mental health disorders, often co-occurring and presenting significant challenges to current pharmacological and psychotherapeutic interventions. Existing treatments such as SSRIs and cognitive behavioral therapy are limited by delayed therapeutic effects, variable patient responses, and undesirable side effects, highlighting the urgent need for novel therapeutic agents. Benzoxazole derivatives, due to their heterocyclic structure and ability to interact with biomolecules, offer promising potential as psychoactive compounds. This research focused on the synthesis, characterization, and evaluation of novel benzoxazole derivatives using various synthetic methods, including formylation, cyclization, Suzuki coupling, and nucleophilic substitution reactions. The compounds were characterized through TLC, NMR, IR, and GC-MS analyses to confirm structural integrity and purity. Preclinical studies were conducted using Wistar albino rats, where antidepressant activity was assessed through forced swim and tail suspension tests. Results demonstrated that all synthesized derivatives exhibited significant antidepressant activity, with high-dose derivatives, particularly D2, showing superior efficacy compared to the standard drug, imipramine hydrochloride. These findings suggest that benzoxazole derivatives may represent an effective class of compounds for the treatment of depressive disorders. The study supports further investigation into their mechanism of action and potential clinical application in mental health therapeutics
Antidepressant activity, Synthetic methods, Behavioral pharmacology, Mental health therapeutics.
Hybrid Molecules for Dual Enzyme Inhibition in Alzheimer’s Disease
Alzheimer disease (AD) is a multi-factorial neurodegenerative disorder that appears in cognitive decline with a progressive memory loss which is mostly influenced by the pathological benchmarks which include amyloid-beta plaques and cholinergic deficiencies. The given paper describes the logic-based design, synthesis, and biological testing of new hybrid molecules directed against two enzymes that play a role in AD: acetylcholinesterase (AChE) and beta-secretase (BACE-1). Twelve hybrid molecules were designed by structure-based drug design (SBDD) and investigated through in silico docking, ADMET profiling and in vitro enzyme inhibition analyses. Among these, HM-07 was found to be the strongest dual inhibitor under the study, with the docking scores of -8.9 kcal/mol (AChE) and -8.4 kcal/mol (BACE-1) and IC 50 of 0.41 um and 0.56 um respectively. ADMET analysis showed that it has a great drug-likeness and blood-brain barrier (BBB) permeability along with oral bioavailability. Computational modeling displayed high predictivity with respect to biological activity, showing strong inverse correlation (r = =0.86) between docking affinity and biological activity. The results imply that HM-07 is a good lead drug development that can be used in developing multitarget therapeutics in the treatment of Alzheimer disease.
Alzheimer’s Disease, Hybrid Molecules, Dual Enzyme Inhibition, Acetylcholinesterase, Beta-Secretase, Molecular Docking
Structure-Based Drug Design of Kinase Inhibitors for Targeted Cancer Therapy
The recent increased focus on high precision of cancer treatment has fueled the advancement of molecularly targeted inhibitors especially the kinase inhibitors, which interfere with the signaling pathway involved in oncogenesis in a highly specific manner. This paper uses a structure-based drug design (SBDD) to determine and develop novel kinase inhibitors based on the in silico approach used comprehensively. All 100 kinase-ligand complexes were docked, profiled, and screened on binding interactions and pharmacokinetics. Besides, two structure-based designed lead compounds revealed high binding affinities to several relevant cancer-related targets like BCR-ABL, EGFR, and VEGFR, and scored low with an energy value as low as -10.2 Kcal/mol compared to current inhibitors. Interaction-related studies revealed the possibilities of stable ligand binding through hydrogen bridges and hydrophobic contacts, whereas screening with ADMET properties revealed good drug-like properties and oral absorption. The Lead Compound 1 turned out to be the most encouraging one, being highly specific, significantly non-toxic, and excellently pharmacokinetically. The results support the usefulness of SBDD to discover effective and selective kinase-targeting anticancer drugs as a basis of continuing the preclinical verification and development of the project.
Structure-Based Drug Design, Kinase Inhibitors, Molecular Docking, ADMET Prediction, Targeted Cancer Therapy
Green Chemistry Approaches in The Synthesis of Anti-Inflammatory Drug
The overall work on the development of anti-inflammatory drug candidates has taken a new twist as green chemistry has been introduced in the aim of keeping the environment unharmed or impacted, even though the effectiveness of the drugs and dosage support the mention of efficacy and safety. This review article examines the recent developments on sustainable and environmentally friendly green processes in the synthesis of anti-inflammatory compounds both in relation to the animal trials and not the human ones. It includes review of topic of green solvents, biocatalysis, microwave-assisted synthesis, ionic liquids and other environmentally compatible strategies used during the preparation of pharmaceually active compounds. The focus is usually laid on minimization of hazardous reagents, energy efficiency and renewable feedstock utilization. It provides a critical review of major routes that include their results alongside comparative advantages over the traditional chemical routes and the existing shortcomings and likely trends in this area of study.
Green Chemistry, Anti-inflammatory Drugs, Biocatalysis, Microwave-assisted Synthesis, Sustainable Synthesis, Animal-based Studies
Structure-Activity Relationship (SAR) Studies of Chalcone-Based Molecules with Antimicrobial Activity
Chalcones are flexible families of alpha, beta unsaturated ketones of fairly wide biological praise, in addition to remarkable antimicrobial activities. In this paper, the structure activity relationships (SAR) of a combination of chalcone-derivatives were synthesized and evaluated critically in terms of the effects the certain structural changes have on the antimicrobial activities. A set of twelve chalcone analogues was prepared by Claisen-Schmidt condensation and their structure was determined by FTIR, 1H- NMR, and mass spectrometry. Their antimicrobial activity was tested on Escherichia coli, Staphylococcus aureus and Candida albicans by broth microdilution technique so as to obtain minimum inhibitory concentrations (MICs) of various antibiotics. Analysis of SAR indicated that the presence of electron-withdrawing groups at para of aromatic ring, especially halogen, and nitro group increased the antimicrobial activity notably. On the other hand, the electron-donating groups lowered activity. Inclusion of hydroxyl groups enhanced the antifungal wires as well. Considering such findings, the following results can be of great value in terms of structural optimization and further development of chalcone-based antimicrobial agents.
Chalcones, SAR, antimicrobial activity, synthesis, substituent effects, MIC.
Green Synthesis and Antidiabetic Evaluation of Metal-Complexes Derived from Schiff Bases
The lack of therapeutic alternatives that are effective, safe and environmentally sustainable has been heightened by the spread of Type 2 diabetes in the global realm. Emerging candidates include the Schiff base metal complexes synthesized through green chemistry strategies that have presented interest due to their multifunctional antidiabetic capability. The high stability, biocompatibility, and environmental non-toxicity of these complexes produced by environment-friendly synthesis protocols based on plant extracts, ethanol or water, and facilitated by microwave- or ultrasonic irradiation points out to the feasibility and economic viability of their application in the synthesis of biodegradable complexes in general. Cu(II), Zn(II), Co(II) and Ni(II) transition metals bearing the cations of electron-rich and aromatic Schiff base ligands are potent hypoglycemics in experimental models that are insulin-like, carbohydrate-metabolizing enzyme (i.e. - -alpha-glucosidase, glycogen-6-phosphatase) inhibitors, reducing oxidative stress, and pancreatic -beta-cell regenerators. Biological analysis such as OGTT, ELISA, oxidative stress and histopathological analysis show that glucose tolerance collected, insulin secretion and integrity of the islet cells have greatly improved. Although they proved to be promising in preclinical studies, poor pharmacokinetic profiling, inability to standardize synthesis protocols, as well as an inability to compare proportions to conventional drugs limits their clinical transfer. In the future, more attention should be paid to the whole scope of toxicological analysis, novel drug delivery, and optimization attempts based on suitable Structure-Activity constituents. On the whole, Schiff base metal complexes synthesized through a green method of synthesis have a potential future as multi-targeted, environmentally-friendly, diabetes management drugs.
Schiff Base, Metal Complexes, Green Synthesis, Antidiabetic Activity, Oxidative Stress, Insulin Mimicry, Β-Cell Regeneration, Enzyme Inhibition
Development of QSAR Models for Predicting Anticancer Activity of Heterocycles
In drug discovery, quantitative structure-activity relationship (QSAR) modelling has become a potent computational method, particularly for the early assessment of heterocyclic compounds' potential for anticancer effects. In order to forecast the anticancer activity of specific heterocycles tested on animal models, this study creates reliable QSAR models using molecular descriptors. The study used a dataset of 60 heterocyclic derivatives that have been shown to have anticancer properties in vivo (in mouse models). Multiple Linear Regression (MLR), Partial Least Squares (PLS), and Support Vector Machine (SVM) techniques were used to construct the models. The models' predictive power was validated by cross-validation and external test set validation. By identifying important structural characteristics that affect anticancer potency, the study opens the door for logical drug design and lessens reliance on animal testing by using virtual screening.
Quantitative Structure-Activity Relationship (QSAR), Predicting, Anticancer Activity, Heterocycle
Design And Synthesis of Novel Quinazoline Derivatives as Potent EGFR Inhibitors for Cancer Therapy
Quinazoline-based compounds have been shown to be important scaffolds in the tyrosine kinase inhibitors particularly in the treatment of the epidermal growth factor receptor (EGFR) in cancer chemotherapy. The present study is focused on the synthesis, design, and testing of a series of new quinazoline-related structures due to their possible inhibitory effects to the EGFR. A series of twelve quinazoline derivatives were designed based on structure of a drug and synthesised via a multi-step synthetic procedure along the path of nucleophilic substitution and formation of amide bonds. FTIR, NMR and mass spectrometry were used to determine the nature of the compounds. Cytotoxicity of compounds was measured in vitro by examination of inhibited cell growth in A549 (lung carcinoma) and MCF-7 (breast cancer) cell lines through MTT assay. Auto Dock Vina molecular docking results indicated high binding affinity scores of QZ-3, QZ-5 and QZ-9 in the ATP-binding site of EGFR starting at -9.8 kcal/mol to -11.2 kcal/mol. QZ-5 was the most cytotoxic (IC 50 = 1.6 um) as well as selective EGFR inhibitor (IC 50 = 0.8 um). The findings validate the possibility of these derivatives as the lead of the cancer therapy against EGFR.
Quinazoline derivatives, EGFR inhibitors, cancer therapy, molecular docking, tyrosine kinase, synthesis
Design And Synthesis of Peptidomimetics for Antiviral Activity Against SARS-CoV-2
The new world pandemic that is currently being caused by the SARS-CoV-2 also necessitates the formulation of potential effective antivirals within the shortest duration. The research performed was aimed at planning, synthesizing, and also testing new peptidomimetic molecules that could have the capability of inhibition in relation to SARS-CoV-2 main protease (M pro). By molecular modeling and docking, rationally designed peptidomimetics, 20 structurally diverse peptidomimetics were synthesized in solution phase and microwave condition. Biological purity and structural integrity of such compounds were completely established by the NMR, FTIR, LC-MS and HPLC. Vero E 6 cell line in screen of SARS-CoV-2 antiviral exhibited the activity of five compounds (P-02, P-04, P-06, P-07, and P-08) with the best activity and the most active compound P-07 was with IC 50 = 1.8 mM, SI >55. The analysis of the statistical significance done using ANOVA and TUKEY test indicated that P-07 was superior to the other candidates. It has been demonstrated in this work that peptidomimetics and, specifically, P-07, can serve as an anti-SARS-CoV-2 therapeutic agent and that a computational design and the validation of experimental studies can be important aspects of anticancer anti-viral drug development.
Peptidomimetics, SARS-CoV-2, Antiviral Activity, Selectivity Index, Drug Design
Computational Drug Design and Docking Studies of Thiazole Derivatives Targeting Bacterial DNA Gyrase
The emergent antimicrobial resistance (AMR) has required generating new antibacterial substances with distinct functions. DNA gyrase- particularly the subunit GyrB has been identified as a favorable bacterial target because it contains a highly conserved ATP binding site, and is required in supercoiling of DNA. Broad-spectrum pharmacological agents flaunted by thiazole derivatives have been proven to be highly antibacterial agents when rationally prepared to target gyrB. The review indicates the use of modern computational methods of drug design--QSAR modeling, molecular docking, molecular dynamics and ADMET prediction--to identify and optimize thiazole-based DNA gyrase inhibitors. Such in silico approaches enabled weeks worth of candidate screening in analogy of thiazole compounds with high binding affinities, good pharmacokinetics and low toxicity. Remarkably some of the lead substances showed good inhibition of bacteria in an in vivo setting with low bacterial load and gentle side effects on animal subjects. Not only that, the thiazole derivatives also demonstrated the capability of overcoming the existing resistance mechanisms like GyrA mutations and efflux pump by inhibiting a region less prone to mutations in GyrB. The combination of computer and experimental-based methods is not only advancing the process of drug discovery but also helping in enabling the design of resistance evading antibacterial agents with structural novelty. Therefore, thiazole-based inhibitors are an interesting opportunity in next-generation antibiotics with the constantly growing AMR problems around the globe.
Thiazole Derivatives, DNA Gyrase, Gyrb Subunit, Computational Drug Design, Molecular Docking, Antimicrobial Resistance, QSAR, ADMET
Molecular Docking and SAR Studies of Thiazolidinone Compounds Against Cox-2
This article reviews the possibility of new thiazolidinone derivatives as Cyclooxygenase-2 (COX-2) selective inhibitors in terms of the molecular docking and Structure-Activity Relationship (SAR) analysis. Ten derivatives (TZD-1 to TZD-10) were selected, designed, modeled, and docked in COX-2 active site (PDB ID: 5IKR) with the help of AutoDock Vina and PyRx. The binding affinities, forms of interactions, as well as amino acids involved were documented in order to evaluate inhibitory potentials. Compounds with the best activity (TZD-4, TZD-2 and TZD-10) had a large interaction with catalytically essential residues (Ser530, Tyr355 and Arg120) with the score of binding 10 kcal/mole or less. SAR analysis demonstrated the insufficient negative linear correlation between the lipophilicity (logP) and the binding score (r = -0.62, p = 0.047), which implies that moderately lipophilic derivates bind the COX- Molecular weight on the other hand was weakly significantly correlated with binding affinity. The results give insight of the structural and physicochemical properties that play a part in COX-2 inhibition and rational construction of thiazolidinone-bearing anti-inflammatory agents.
Thiazolidinone derivatives, COX-2 inhibition, Molecular docking, Structure-Activity Relationship (SAR), Lipophilicity (logP)
Design And Synthesis of Novel Benzimidazole Derivatives as Antimicrobial Agents
The development of drug-resistant strains of microbes has become very in-depth; hence new antimicrobial agents. A set of new benzimidazole derivatives was designed and prepared in this work to determine their prospects of antibacterial and antifungal effectiveness. The synthetic method consisted in condensing of o-phenylenediamine with carboxylic acids or aldehydes, after the purification and structural analysis which was conducted by TLC, melting point, IR, UV-Vis, and NMR. The antimicrobial potential of the synthesized compounds was determined in vitro by the agar well diffusion technique against various strains of bacteria (Escherichia coli, Staphylococcus aureus, and Pseudomonas aeruginosa) and fungi (Candida albicans) and the comparative tests were done using standard drugs (ampicillin and fluconazole). Findings indicated that some of the synthesized derivatives had significant antimicrobial activity whereby BZ-2 and BZ-4 had a very strong effect followed by BZ-4 which recorded the largest inhibitory zones against all test strains. The comparison of activities (Structure-Activity Relationship, SAR) of the compounds has proved the presence of electron-donating groups in combination with electron-withdrawing groups, further, the high activity of the compounds tested was in the case of the electron-donating group of NO 2, in spite of e-w-groups. The work also identifies BZ-4 as a prospective lead in the development of dual-action antimicrobial drugs and the significance of strategic functionalization of active benzimidazoles-based therapeutics.
Benzimidazole Derivatives, Antimicrobial Activity, SAR Analysis, Drug Resistance, Compound BZ-4
Spectroscopic Techniques in Chemical Analysis: A Review of Emerging Trends
Spectroscopic methods have ushered in a paradigm shift in chemical analysis, providing fast, non-destructive, and extremely sensitive means for the identification and quantitation of chemical compounds in a wide range of scientific and industrial applications. These methods, such as UV-Vis, Infrared (IR), Raman, Nuclear Magnetic Resonance (NMR), and Mass Spectrometry (MS), have seen tremendous advancements, with hybrid techniques like Laser-Induced Breakdown Spectroscopy (LIBS) and Terahertz Spectroscopy further expanding their analytical scope. The recent developments in spectroscopy have been propelled by the combination of artificial intelligence (AI) and machine learning (ML), which have improved spectral data interpretation, automation, and real-time diagnostics, thus minimized human error and improved accuracy. Miniaturization and portability of spectrometers have enabled on-site and field-based applications, which have made spectroscopy more accessible for environmental monitoring, pharmaceuticals, food safety, and forensic science. Nevertheless, obstacles including high expense of state-of-the-art instrumentation, the difficulty in interpreting data, and the lack of standard spectral databases still prevent it from gaining more universal usage. Overcoming these weaknesses with AI-aided automation, better hybrid analytical strategies, and publicly available spectral databases will be vital to improve the efficiency, trustworthiness, and accessibility of spectroscopic analysis. With the ongoing development of technology, future innovations will be centered on high-throughput, low-cost, and portable spectroscopic systems, coupled with IoT and cloud-based platforms, further cementing spectroscopy's irreplaceable position in contemporary scientific research and industrial processes.
Spectroscopic Techniques, Chemical Analysis, Artificial Intelligence (AI), Machine Learning (ML), Hybrid Spectroscopy, Mass Spectrometry, Portable Spectrometers, Real-time Diagnostics
Copyright (c) 2025 Indian Journal of Pharmaceutical Chemistry and Analytical Techniques (IJPCAT)
Green Chemistry in Drug Synthesis: Eco-Friendly Approaches in MedicinalChemistry
This research compares the performance of green chemistry and traditional methods of synthesis in pharmaceutical drug manufacturing. The study which is exemplified with the three well‐known drugs Paracetamol, Ibuprofen and Ciprofloxacin, analyses relevant synthetic parameters, such as yield, purity, reaction time, energy efficiency, solvent consumption, waste production and cost. The experimental data indicates no difference between the green syntheses in respect to yield, purity, or even enhanced yield, larger reduction of time, energy used or waste produced. Green methods were more expensive up-front, however improved operational efficiency more than made up for the difference. A paired-samples t-test revealed that yield was significantly increased (p = 0.014) and reaction time significantly decreased (p = 0.001) using green methodologies. This evidence contributes to a large stream of theoretical literature, which postulates that the environmental and process efficiency notions are empirically relevant. The results imply that green synthesis methods offer a safe alternative to traditional approaches for ecologically sound and energy-saving pharmaceutical production methods, possibly at low prices.
Green chemistry, drug synthesis, ecofriendly approaches, medicinal chemistry, sustainable pharmaceutical practices, environmental impact, adoption barriers, pharmaceutical innovation
Development of Novel Anti-InflammatoryAgents Through Medicinal ChemistryApproaches
The present study focused on new anti-inflammatory agents that were designed and evaluated using target-based drug design, molecular docking studies and in vitro assays. Twelve newly synthesised analogues were tested for their antiinflammatory activity, determined on the basis of nitric oxide (NO) inhibition in lipopolysaccharide (LPS)-stimulated RAW 264.7 macrophage cells and cytotoxicity profiling using MTT assays. The lead compounds, with good docking conformations and pharmacophore properties, were proposed to dock into the HER2 protein. The descriptive statistical analysis revealed that compounds C12, C10 and C3 were those that obtained the highest NO inhibition percent yields (70.3%, 70.1% and 68.4%, respectively) along with higher cell viability, with C3 being the most biocompatible (92.1%). One-way ANOVA confirmed that the inhibition of NO varied significantly among compounds (F = 8.91, p < 0.001), and Tukey HSD post hoc analysis revealed which specific compound pairs had significantly different work activities. A multiple linear regression analysis demonstrated that important structural variables, such as LogP, molecular weight, and hydrogen bond donors, were significant predictors of anti-inflammatory activity (R² = 0.752, p < 0.001). The results reveal the strong anti-inflammatory potential of C12, C10, and C3, which is confirmed by both computational and experimental assessments, and lay a solid foundation for further preclinical research.
Medicinal Chemistry Approaches, Rational Drug Design, COX Enzyme Inhibition, Novel Heterocyclic Compounds
Development of Biodegradable Polymersfor Environmental Sustainability
The rapid increase in plastic pollution calls for creative ideas and biodegradable polymers are very important for saving the environment. It investigates the factors involved in epigenetics such as DNA methylation and histone modifications which help control the behaviour and environmental impacts of different polymers. Introducing molecular biology, bioinformatics and polymer science into the research design, the team is able to identify which genes influence polymer degradation and ecological fit. To see epigenetic changes, scientists studied genes, their expression and changes in methylation across the genome. They found special patterns related to the kinds of cells for each disease. Applying statistical analyses on epigenetic factors showed that they are important, giving original ideas to design biodegradable polymers for better degradation. The research underlines how a combination of molecular and materials engineering helps create sustainable polymers that fit in with the circular economy. This research creates a useful structure for future ideas in designing polymers which can be promoted by increasing teamwork among disciplines and government funding.
Biodegradable Polymers, Environmental Sustainability, DNA Methylation, Histone Modifications, Epigenetic Mechanisms
Design And Synthesis of Heterocyclic Compounds for Antimicrobial Activity
The increasing threat of antimicrobial resistance, there is an urgent need for new and efficacious therapeutic agents. This study describes the design, synthesis, and biological screening evaluation of four new series of heterocyclic compounds 1–4 with diverse substitution on thiazole, oxadiazole, pyrazole, and thiazolidinone scaffolds. These complexes were prepared by condensation reactions and characterised IR, ^1H NMR and mass spectrometry. Their antimicrobial potency was evaluated by minimum inhibitory concentration (MIC) tests and authenticated by in vivo approaches with BALB/c mice infected experimentally with E. coli, S. aureus, and P. aeruginosa. The pyrazole derivative HET-3 was the most potent of the synthesized molecules, whose MIC values were very similar to ciprofloxacin, with significant infection tissue bacterial load reduction. These results were confirmed statistically by one-way ANOVA analysis. The work points out the promising role of the substituted heterocyclic scaffolds, especially pyrazoles, as lead compounds for next generation antimicrobials, and focuses the need in for further pharmacokinetic and toxicity studies to progress these compounds up to clinical trial.
Heterocyclic compounds, antimicrobial activity, Pyrazole, MIC, In vivo study, Drug resistance, Structural characterization, Bacterial load, Thiazole, Pharmacological evaluation.
Detection of Chemical Contaminants in Cosmetic Packaging Through Advanced Extraction Techniques
The study focused on chemical contaminants in cosmetic packaging materials, made from plastic, glass, and metal, focusing on the phthalates, bisphenol A (BPA), lead, and cadmium contaminants found within these. Advanced extraction techniques would be used for the analysis. This research aims to understand at what levels of concentration these contaminants were present in packaging materials and the sensitivity of extraction techniques such as solid-phase extraction, liquid-liquid extraction, and solid-phase microextraction. The findings pointed out that contamination levels in plastic packaging were more significant than in glass and metal packaging, where phthalates and BPA were highly prominent. The heavy metals, lead and cadmium, showed relatively lower contamination in all packaging types, with the highest levels recorded in metal packaging. By statistical analysis, the differences for contaminant concentrations between the materials were confirmed to be significant, with plastic being the prime source of chemical leaching. Thus, this report emphasizes the use of advanced extraction methods and the need for safer alternatives for packaging in cosmetics to minimize possible health issues to the consumer. The results are beneficial input for regulatory agencies as well as the cosmetic industry toward achieving packaging safety and quality control.
Chemical Contaminants, Cosmetic Packaging, Advanced Extraction Techniques, Bisphenol A (BPA).
Determining Extractable Phthalates in Pharmaceutical Products Using Lcms/Ms
This study examines the determination of extractable phthalates from pharmaceutical products employing a highly sensitive and selective analytical technique, that is, LC-MS/MS. Widely used plasticizers in both pharmaceutical packaging and drug formulations, phthalates have been seriously associated with concerns for health based on their toxicological and possible endocrine-disrupting activities, including those concerning reproductive toxicity and hormonal disturbances. Despite rigorous regulatory limits from the U.S. Continuing with detection of phthalates in pharmaceuticals by FDA and EMA is intentional addition in excipients, and sometimes even from the packing material. In this research study, a suitable LC-MS/MS method for identification and quantification of phthalates in some chosen pharmaceutical formulations, its regulatory limits compliance, and its risks towards the consumer health have been devised and validated. Among the 15 pharmaceutical samples evaluated, it showed a variable amount of phthalates and sometimes higher than the permissible limits. The results reiterate the implementation of strict monitoring as well as regulatory compliance in order to minimize the exposure of phthalates and ensure drug safety.
Extractable Phthalates, Pharmaceutical Products, LC-MS/MS, Food and Drug Administration (FDA), European Medicines Agency (EMA).
Development and Characterization of Magnetic Biocomposite Hydrogels for Cu²⁺ Ion Remediation
Heavy metal contamination, especially copper (Cu²⁺) pollution in industrial wastewater, has serious environmental and health implications and requires efficient and sustainable remediation strategies. The present study involves the development and characterization of magnetic biocomposite hydrogels for Cu²⁺ ion remediation through the incorporation of Fe₃O₄ nanoparticles to facilitate fast magnetic separation. The hydrogel was synthesized and characterized using FTIR, SEM, XRD, and VSM analyses to confirm the incorporation of functional groups and superparamagnetic properties. The removal capacity of Cu²⁺ ions were significantly high based on the adsorption experiments, indicating pseudo-second order kinetics, thus chemisorption as a dominant mechanism. According to statistical analysis, there was significant correlation between the concentration of Cu²⁺ and efficiency of adsorption. These results suggest that the developed hydrogel can be a cost-effective and environmentally friendly alternative to conventional remediation methods; however, further studies are warranted to optimize long-term stability and for large-scale applications.
Characterization, Copper (Cu2+), Hydrogels, Biocomposite, Contamination