Synthesis, characterization, and computational evaluation of novel 4-methyl-7-hydroxy coumarin derivatives for potential pharmaceutical applications

Mani, Dharani and Rajendran, K and Ravi, Rajadevi and Annadurai, Sathya and Suresh, Ishwaryalakshmi and Napolean, R (2025) Synthesis, characterization, and computational evaluation of novel 4-methyl-7-hydroxy coumarin derivatives for potential pharmaceutical applications. World Journal of Biology Pharmacy and Health Sciences, 21 (3). pp. 190-205. ISSN 2582-5542

A novel class of molecules has been synthesized and characterized in this study using the Pechmann condensation method. These molecules are derived from 4-methyl-7-hydroxycoumarin, 12-substituted benzaldehyde, and imidazole. As a result of their wide range of applications in various industries, it is believed that these compounds hold significant potential, particularly with regard to pharmaceuticals, cosmetics, and agrochemicals. A wide range of analytical techniques, including IR, 1H NMR, and 13C NMR, were employed to thoroughly characterize the synthesized compounds. Furthermore, computational tools were used to analyze their QSAR parameters in silico. The study found that the designed molecules have desirable properties, including high bioavailability, low blood-brain barrier penetrability, and low toxicity. Multi-software programs were used to test the compounds against enzyme targets, including BIOVIA, PYRX, MOLINSPIRATION, SWISS ADME, and PROTOX II. In addition to providing valuable insight into the compounds' potential efficacy and safety profiles, these computational analyses provide additional information as well. The study emphasizes the reliability of ADMET properties prediction by using multiple computational tools, and this study highlights the promise of the synthesized molecules. Developing new therapeutic agents with diverse applications in the pharmaceutical and related industries may be made possible by the results of the study, potentially contributing to ongoing efforts in drug discovery and development.