QSAR STUDY ON FLAVONOIDS AS β-SECRETASE INHIBITORS

Nguyen Van Phuong^1,*, Cao Huy Binh¹, Nguyen Thu Hang¹,

Ho Dang Phuc², Pham The Hai¹, Nguyen Ngoc Cau³

¹Hanoi University of Pharmacy

²Institute of Mathematics - Vietnam Academy of Science and Technology

³Cua Dong General Hospital - Vinh City - Nghe An

*Corresponding author: phuongnhh1@gmail.com

(Received August, 24^th, 2016)

Summary

QSAR Study on Flavonoids as β-Secretase Inhibitors

β-secretase has been considered as an auspicious target for drug development efforts against Alzheimer’s disease. Herein, a QSAR analysis has been performed on a set of 66 flavonoid derivatives reported as β-secretase inhibitors using different algorithms to generate regression models. The most significant model (M₁) was acquired with determination coefficient R² = 0.827, cross-validated correlation coefficient Q² = 0.722, predictive accuracy P = 94.22% and P_test = 93.20%. Model M₁ was further applied for virtual screening of a flavonoid database, leading to unambiguous identifications of candidates with potent inhibitory effects on β-secretase.

Keywords: Alzheimer’s disease, BACE1, Flavonoid, QSAR, β-secretase inhibitors.