Nguyen, Phuong Thuy Viet; Huynh, Han Ai; Van Truong, Dat; Tran, Thanh-Dao; Vo, Cam-Van Thi published the artcile< Exploring aurone derivatives as potential human pancreatic lipase inhibitors through molecular docking and molecular dynamics simulations>, Application of C29H53NO5, the main research area is aurone pancreatic lipase inhibitor anticancer agent leukemia; aurone; human pancreatic lipase; human pancreatic lipase inhibitors; molecular docking; molecular dynamics simulations.
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 mol. 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 mol. dynamics simulations, using GROMACS 2018.01. Mol. dynamics simulation results showed that A14 formed a stable complex with 1LPB protein via hydrogen bonds with important residues in regulating enzyme activity (Ser152 and Phe77). Compound A14 showed high potency for further studies, such as the synthesis, in vitro and in vivo tests for pancreatic lipase inhibitory activity.
Molecules published new progress about Antitumor agents. 96829-58-2 belongs to class amides-buliding-blocks, and the molecular formula is C29H53NO5, Application of C29H53NO5.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics