Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis
Santosh Basnet, Madhav Prasad Ghimire, Tika Ram Lamichhane, Rajendra Prasad Adhikari, Achyut Adhikari
This study identifies newboulaside B as a potential inhibitor of human pancreatic α-amylase through molecular docking, MM/GBSA, MD simulations, and ADMET analysis.
bioRxiv · Sep 26, 2022 · PreprintBioinformatics