Work

Aurone as Promising Human Pancreatic Lipase Inhibitors Through in Silico Study

Year: 2019

Type: conference-paper

Abstract: In this study, 82 aurone compounds, a subclass of flavonoids were investigated towards to human pancreatic lipase inhibitory activity. Molecular docking of the aurones was done successfully into the catalytic position of lipase (Pdb: 1LPB) using AutoDock Vina software 1.5.7.rc1. The results showed that 62 compounds interacted well with residues in the catalytic trial Ser152-Asp176-His263 and Phe77 of protein 1LPB. In particular, A32 was selected as the best binding compound (docking score: -10.6 kcal.mol-1) and suitable for oral drug following the 5-Lipinski rule. Combining the results of docking and molecular dynamics simulation of A32- protein complex during 10 ns, this study performed that the A32 compound bound well and formed a stable complex with 1LPB protein. Therefore, the A32 compound was considered as the lead compound which could be synthesized and tested for pancreatic lipase inhibitor.

Source: International Electronic Conference on Synthetic Organic Chemistry (ECSOC)

DOI: 10.3390/ecsoc-23-06505

Authors: Phuong Nguyen, Dao Tran, Han Huynh

Institution: University of Medicine and Pharmacy at Ho Chi Minh City

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

SDG: Good health and well-being

Open Access status: hybrid

Funder: National Foundation for Science and Technology Development