QSAR modeling
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Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy
Abstract: Cyclin-dependent kinase-2 (CDK-2) is an essential regulator in cell cycle progression and is an important therapeutic target in cancer drug development. In the present study, an integrated computational approach involving molecular docking studies, QSAR modeling, ADMET prediction, and artificial intelligence-based analysis was used to identify pyrazolo-pyrimidine derivatives as potential CDK-2 inhibitors. Based on the molecular docking results, it was found that selected compounds exhibited high binding affinity towards the ATP …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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QSAR Modeling Techniques: A Comprehensive Review of Tools and Best Practices
Abstract: Quantitative Structure–Activity Relationship (QSAR) modeling has become an essential tool in drug discovery, toxicity assessment, and environmental chemistry. By correlating chemical structure with biological activity or toxicity, QSAR enables the prediction of compound behavior without extensive experimental testing. This approach not only saves time and resources but also supports ethical practices by reducing reliance on animal studies. The evolution of QSAR from basic linear models to advanced machine learning and …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 56–63 Read article
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QSAR Modeling of a Novel Series of Methoxylated Chalcones as Antioxidant Agents Against Gram-Positive Bacteria Staphylococcus aureus
Abstract: Background: Chalcones are aromatic ketones belonging to the flavonoid family. They are plant-based compounds and are widely found in nature. For centuries, these bioactive molecules have been utilized in various traditional medicines for the treatment of several ailments. Chalcones have antibacterial, antiviral, antimalarial, antifungal, antioxidant, and antileishmanial properties. They are also used to treat inflammation and cancer. Chalcones act as angiogenesis inhibitors, an important factor in cancer progression and metastasis. …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 1, 2025 · pp. 28–34 Read article