Application of Molecular Docking and Drug-Likeness Prediction for the Discovery of New Antidiabetic Agents
DOI:
https://doi.org/10.60988/pj.v36i1.45Keywords:
Type 2 diabetes, alpha glucosidase, molecular docking approach, FlexX, drug likeness properties.Abstract
Type 2 diabetes mellitus is a severe and increasingly prevalent disease that is considered as a serious public health. The purpose of this study was to identify novel and more efficient alpha glucosidase inhibitors using molecular docking approach and to determine the mode of interaction during the binding of those inhibitors to the enzyme.
The molecular docking method using the active site of alpha glucosidase and the drug likeness prediction were successful in identifying new products that were predicted to have a high negative binding energy to the target protein compare to the reference drug, acarbose. The compounds 6-O-[4-O-[4-[[(1S)-4beta,5alpha,6beta-Trihydroxy-3-(hydroxymethyl)-2-cyclo-hexene-1beta-yl]amino]-4,6-dideoxy-alpha-D-glucopyranosyl]-alpha-D-glucopyrano-syl]-L-ascorbic acid (CID101184779) and methyl alpha-R-acarviosinide (CID102067844) are the best, they showed excellent in silico activity with energy interaction of -49.1218 kJ/mol and -45.8468 kJ/mol respectively. The interactions that govern the complexes alpha glucosidase-proposed products stability are principally hydrogen bonds. These compounds were predicted to have satisfying drug likeness properties, they can serve as leads for further type 2 diabetes treatment.
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