Programme

P.57 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

In silico screening of potential β-secretase (BACE1) inhibitors from VietHerb database

Nguyen Thao Nhung (1), Nhung Duong (2,3), Huong Thi Thu Phung (1), Quan V. Vo (4), Nguyen Minh Tam (5,6)

(1) NTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, Vietnam; (2) School of Biotechnology, International University, Ho Chi Minh City, Vietnam; (3) Vietnam National University, Ho Chi Minh City, Vietnam; (4) Faculty of Chemical Technology - Environment, The University of Danang - University of Technology and Education, Danang, Vietnam; (5) Computational Chemistry Research Group, Ton Duc Thang University, Ho Chi Minh City, Vietnam; (6) Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam

β-secretase (BACE1), a crucial element in Alzheimer’s disease (AD) athogenesis, is an attractive drug target for AD since associating with the generation of Amyloid beta (Aβ) peptides. However, there has been no drug or other interventions that can successfully treat AD to date. In this study, an investigation on the potential inhibitors of BACE1 using accurate and precise computational approaches was carried out. The binding affinities to BACE1 of several thousand natural compounds were preliminary predicted using Autodock4 package. A shortlist of 20 compounds forming the largest docking energy to BACE1 were then refined using steered molecular dynamics (SMD) simulations. The obtained results revealed that three compounds including quercetin 3-O-neohesperidoside, hydroxysafflor yellow A, and myricetin 3-O-(3''-galloylrhamnopyranoside) possessed the remarkably higher binding affinities than that of the well-known inhibitor of BACE1. Therefore, these natural compounds can be the very promising inhibitors of BACE1.

Presenter: Nguyen Thao Nhung