Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

被引：35

作者：

Afantitis, Antreas

Melagraki, Georgia

Sarimveis, Haralambos ^{[1
]}

Koutentis, Panayiotis A.

Markopoulos, John

Igglessi-Markopoulou, Olga

机构：

[1] Natl Tech Univ Athens, Sch Chem Engn, Athens, Greece

[2] Univ Cyprus, Dept Chem, CY-1678 Nicosia, Cyprus

[3] NovaMech Ltd, Dept ChemoInformat, Larnax, Cyprus

[4] Univ Athens, Dept Chem, GR-10680 Athens, Greece

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2006年 / 20卷 / 02期

关键词：

CCR5; binding affinity; QSAR; virtual screening;

D O I：

10.1007/s10822-006-9038-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives with CCR5 binding affinity. For the selection of the best variables the Elimination Selection-Stepwise Regression Method (ES-SWR) is utilized. The predictive ability of the model is evaluated against a set of 13 compounds. Based on the produced QSAR model and an analysis on the domain of its applicability, the effects of various structural modifications on biological activity are investigated. The study leads to a number of guanidine derivatives with significantly improved predicted activities.

引用

页码：83 / 95

页数：13

共 29 条

[1] A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis [J].