分析测试学报2018，Vol.37Issue(5)：517-524,8.DOI:10.3969/j.issn.1004-4957.2018.05.001
基于Topomer CoMFA方法的喹诺酮羧酸类衍生物的QSAR研究及分子设计
QSAR Study and Molecular Design of Quinonlone Carboxylic Acid Derivatives Based on Topomer CoMFA Method
摘要
Abstract
The 3D-QSAR relationships of a series of quinolone carboxylic acid derivatives were studied by Topomer CoMFA technique based on R group search.The interaction validation coefficient (q2),the non-cross correlation coefficient (r2) and the external validation coefficiont (r2pred) were 0.790,0.890 and 0.878,respectively.The results showed that the model had a good stability and a prediction ability.Topomer search was used to virtually screen lead-like compounds in the ZINC molecular database.As a result,6 Ra groups and 3 Rb groups with higher contribution values were selected.12 new quinolone carboxytic acid compounds with higher predicted activity were designed.By using molecular docking,the action mechanism of drug and acceptor was studied,and the results showed that the drug functioned obviously with ASP 30,ASP 29 and ASN 25 sites of protease.The QSAR study could provide a theoretical reference for the synthesis of new drugs.关键词
三维定量构效(3D-QSAR)/喹诺酮羧酸类衍生物/Topomer CoMFA/分子设计/分子对接Key words
three-dimensional quantitative structure-activity relationship(3 D-QSAR)/quinolone carboxylic acid derivatives/Topomer CoMFA/molecular design/molecular docking分类
化学化工引用本文复制引用
仝建波,雷珊,秦尚尚,王洋..基于Topomer CoMFA方法的喹诺酮羧酸类衍生物的QSAR研究及分子设计[J].分析测试学报,2018,37(5):517-524,8.基金项目
国家自然科学基金(21475081) （21475081）
陕西省自然科学基础研究计划(2015JM2057) （2015JM2057）
陕西科技大学研究生创新基金 （）
