文章基本信息

标题：Pharmacophore Modeling and 3D-QSAR Study of Acridine Derivatives for the Development of Better Antileishmanial Agents
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作者：Nutan Chauhan ; Ambarish Sharan Vidyarthi ; Raju Poddar 等
期刊名称：International Journal of Innovative Research in Science, Engineering and Technology
印刷版ISSN：2347-6710
电子版ISSN：2319-8753
出版年度：2013
卷号：2
期号：11
页码：6254
出版社：S&S Publications
摘要：Several experimental works have been performed to prove the effectiveness of acridine derivatives againstLeishmania. A diverse set of 60 compounds with IC50 inhibition data was collected from literature references. Ligandbased in silico pharmacophore mapping approach and partial least squares, using PHASE module of Schrodingersoftware package, were employed to construct Three Dimensional Quantitative Structure-Activity Relationship (3DQSAR)models for providing new insights to discover effective antileishmanials. In current study, a four pointpharmacophore features, AADR, yielded a statistically significant model with r2 = 0.894, q2 = 0.66 for 5 PLScomponents with a good predictive correlation coefficient of r2pred = 0.664. The proposed QSAR model will be usefulto enhance the potency of the compound with the slight modification in functional groups at the favourable regions andhelp us to develop more effective lead compounds to cure leishmaniasis.
关键词：Three Dimensional Quantitative Structure-Activity Relationship; 3D-QSAR; PHASE; Pharmacophore;Leishmania; Acridine