MUMBAI, India, Sept. 28 -- Intellectual Property India has published a patent application (202611100277 A) filed by Dr. Ankur Singh; Dr. Arun K Mishra; Mr. Prashant Kumar Gupta; Mr. Amit Kumar; Savita Bhati; Gunjan Bhaskar; Arpit; and Mohd Arif on August 19, 2026, for Structure-Activity Relationship Studies In Pharmaceutical Chemistry: Advancing Drug Design And Development.
Inventors include Dr. Ankur Singh; Dr. Arun K Mishra; Mr. Prashant Kumar Gupta; Mr. Amit Kumar; Savita Bhati; Gunjan Bhaskar; Arpit; and Mohd Arif.
The application for the patent was published on September 25, 2026, under issue no. 39/2026.
Abstract: The present invention relates to an integrated computational framework for structure-activity relationship studies in pharmaceutical chemistry that advances drug design and development. The framework combines lead compound selection, systematic substituent-based structural modification, in-vitro biological evaluation, physicochemical descriptor calculation, quantitative structure-activity relationship modelling, molecular docking simulation, activity cliff analysis, and absorption- distribution-metabolism-excretion-toxicity prediction into a unified sequential workflow. Ten structural analogues of a parent scaffold are synthesized with electron- donating and electron-withdrawing substituents at ortho, meta, and para positions, and evaluated for biological activity. The para-chloro analogue demonstrates optimal potency with 3.9-fold enhancement over the parent compound. The QSAR model achieves R-squared of 0.94 and cross-validated Q-squared of 0.87. Molecular docking confirms binding interaction correlations with a Pearson coefficient of 0.91. The integrated approach enables comprehensive pharmacophoric characterization and early pharmacokinetic profiling, reducing late-stage attrition and accelerating identification of clinically translatable drug candidates.
Disclaimer: Curated by HT Syndication.
