Tạp chí

QSAR STUDY ON FLAVONOIDS AS β-SECRETASE INHIBITORS - Tạp chí Dược liệu, tập 21, số 5/2016

QSAR STUDY ON FLAVONOIDS AS β-SECRETASE INHIBITORS - Journal of Medicinal Materials, 2016, Vol. 21, No. 5

QSAR STUDY ON FLAVONOIDS AS β-SECRETASE INHIBITORS

Nguyen Van Phuong1,*, 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, 24th, 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 Ptest = 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.

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