MOLECULAR DOCKING AND COMPUTATIONAL PHARMACOKINETIC STUDY OF SOME NOVEL COUMARIN–BENZOTHIAZOLE SCHIFF’S BASE FOR ANTIMICROBIAL ACTIVITY

Objective: The present study discusses molecular docking of some novel coumarin–benzothiazole Schiff bases and the prediction pharmacokinetic properties potent molecules by computational method. Methods: Five protein targets were selected for their structures taken from RCSB Protein Data Bank in PDB format. Preparation proteins was done using Discovery Studio 2021 Client. A total twenty derivatives drawn ChemDraw 20.0 saved Mol Molecular performed PyRx software. Docking results visualized best compounds determined pkCSM tool. Results: All docked against five proteins, namely DNA Ligase (PDB ID: 3PN1), Topoisomerase 3TTZ), Sterol demethylase 5FSA), Enoyl-acyl-carrier 1BVR) Glutamate racemase 5HJ7). compound JJB18 has shown binding score ligase (-10.7 kcal/mol), (-8.4 (-10.8 kcal/mol). Further, JJB19 fungal sterol (-10.6 kcal/mol) JJB20 towards topoisomerase (-9.4 than standard drugs. physicochemical also reported. Conclusion: indicates that may be effective inhibitors different microbial proteins. Additionally, silico ADMET studies predicts drug-like features. Hence, these considered lead further investigation analogues help development drugs treatment diseases.