Hydroxylated Chalcone Derivatives as Future Aldose Reductase Inhibitors: Discovery through Docking Technique

Santosh S. Chhajed; Neha A. Salunke; Animeshchandra G.M. Haldar; Kanhaiya M. Dadure; Debarshi Kar Mahapatra

Abstract

The research endeavors molecular docking assisted exploration of ALR inhibitory perspectives of some B-ring substituted hydroxyl group (A-ring) containing chalcone compounds against human aldose reductase in complex with NADP+ and the inhibitor IDD594 (PDB ID: 1US0) by utilizing the iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The present investigation immensely focused on the human aldose reductase inhibitory perspectives of some hydroxylated chalcone compounds. The inhibition of the enzyme by precisely interacting with the amino acid residues such as TRP20, TRP29, TYR48, THR113, TYR209, SER210, and CYS298, showed the importance of various electron-donating and electron-withdrawing groups, their position on aromatic ring-B, and the number of substituents. The benzylideneacetophenone scaffold bearing molecules presented a noteworthy inhibition of the anti-diabetic target which is predicted to effectively manage the budding complications and will simultaneously enhance the QoL to the highest possible extent. The study will moreover inspire the medicinal chemists, pharmacists, pharmacologists, and clinicians in further researching, development, betterment, and utilization of small therapeutically effectual drugs for the management of diabetes mellitus. Keywords: Chalcone, Aldose Reductase, Diabetes Mellitus, Hypoglycemic, Docking, InhibitorCite this ArticleSantosh S. Chhajed, Neha A. Salunke, Animeshchandra G. M. Haldar, Kanhaiya M. Dadure, Debarshi Kar Mahapatra. Hydroxylated Chalcone Derivatives as Future Aldose Reductase Inhibitors: Discovery through Docking Technique. Research & Reviews: Journal of Computational Biology, 2019; 8(1): 8–12p