Discovery of Novel Coumarin Analogs against the α-Glucosidase Protein Target of Diabetes Mellitus: Pharmacophore-Based QSAR, Docking, and Molecular Dynamics Simulation Studies.

Highlights Coumarin derivatives as promising antidiabetic drugs against lysosomal α-glucosidase 116 biologically active coumarin derivatives used to generate a pharmacophore model AANRR, ANRR, AAANR, and AANR hypotheses generated with a best survival score of 4.79 Highly significant IC50 QSAR model of coumarin derivatives with an R 2 of 0.94 Promising drug-like derivatives against lysosomal α-glucosidase with binding energy exceeding −7.50 kcal/mol Highly stable lysosomal α-glucosidase inhibitors with an average RMSD below 0.3 nm over 100 ns Introduction Diabetes mellitus (DM)

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