IN-SILICO DESIGN AND DIHYDROFOLATE REDUCTASE INHIBITORY ACTIVITY OF NOVEL COUMARIN BUTANAMIDE DERIVATIVES
Shiny George*, Pooja S. Panicker, Jini Anna Thomas, Anit Tomy, Shilpa Shivan, Sruthy O. D., Prasanth A. R., A. J. Chacko
ABSTRACT
Molecular docking is one of the best data-based screening methodology of virtual screening for ligand which minimized the work cost by filtering and helps to predict the toxicity study for designing the formulation or synthesis of New Chemical Entity in now a day of pharmaceutical research developments. Heterocyclic compounds are widely distributed in nature and they were found to possess various physiological activities. Coumarin and related fused heterocycles are of interest as potential bioactive molecules. The present work has focused on incorporation of coumarin and its related derivatives and evaluates dihydrofolate reductase inhibitory activity. A new series of coumarin derivatives were designed as DHFR inhibitors based on Lipinski rule evaluation and docking. Insilico molecular docking was carried out using Argus Lab. To identify the potential anti-bacterial agent lead compounds among compounds 3A-3Y docking calculations were performed in to the 3D structure of the catalytic site of DHFR enzyme (PDB CODE:3SRQ). Docking score of the novel compound showed good fit against DHFR when compared with standard inhibitor Trimethoprim. Invitro antibacterial activity of synthesized compound against S. Aureus by agar well diffusion method shows good activity when compared to standard drug.
Keywords: Coumarin, DHFR, Antibacterial, Docking.
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