Exploring Aurone Derivatives as Potential Human Pancreatic Lipase Inhibitors through Molecular Docking and Molecular Dynamics Simulations.

ABSTRACT: Inhibition of human pancreatic lipase, a crucial enzyme in dietary fat digestion and absorption, is a potent therapeutic approach for obesity treatment. In this study, human pancreatic lipase inhibitory activity of aurone derivatives was explored by molecular modeling approaches. The target protein was human pancreatic lipase (PDB ID: 1LPB). The 3D structures of 82 published bioactive aurone derivatives were docked successfully into the protein catalytic active site, using AutoDock Vina 1.5.7.rc1. Of them, 62 compounds interacted with the key residues of catalytic trial Ser152-Asp176-His263. The top hit compound (A14), with a docking score of -10.6 kcal⋅mol^-1, was subsequently submitted to molecular dynamics simulations, using GROMACS 2018.01. Molecular dynamics simulatio

SUBMITTER: Nguyen PTV 

PROVIDER: S-EPMC7587340 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature