3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

Ghaleb A.; Aouidate A.; Sbai A.; Bouachrine M.; Lakhlifi T.

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3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

机译：一系列三唑类似物作为抗菌剂的3D QSAR建模与分子对接研究

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The 3D QSAR analysis using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques is performed on novel nalidixic acid based 1,2,4-triazole derivatives suggested earlier as antibacterial agents. The CoMFA and CoMSIA models employed for a training set of 28 compounds gives reliable values of Q(2) (0.53 and 0.52, respectively) and R-2 (0.79 and 0.85, respectively). The contour maps produced by the CoMFA and CoMSIA models are used to determine a three-dimensional quantitative structure-activity relationship. Based on the 3D QSAR contours new molecules with high predicted activities are designed. In addition, surflex-docking is performed to confirm the stability of predicted molecules in the receptor.

机译：使用比较分子场分析（COMFA）和比较分子相似性索引分析（COMSIA）技术的3D QSAR分析对先前提出的新型萘酰酸基的1,2,4-三唑衍生物进行抗菌剂。用于28个化合物训练组的COMFA和COMSIA模型，可提供Q（2）（分别为0.53和0.52）和R-2（分别为0.79和0.85）的可靠值。 COMFA和COMSIA模型产生的轮廓图用于确定三维定量结构 - 活动关系。基于3D QSAR轮廓，设计了具有高预测活动的新分子。另外，进行冲击对接以确认受体中预测分子的稳定性。

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《Journal of structural chemistry》 |2018年第7期|共11页
作者
Ghaleb A.; Aouidate A.; Sbai A.; Bouachrine M.; Lakhlifi T.;
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作者单位

Moulay Ismail Univ Fac Sci Meknes Morocco;

Moulay Ismail Univ Fac Sci Meknes Morocco;

Moulay Ismail Univ Fac Sci Meknes Morocco;

Moulay Ismail Univ EST Meknes Morocco;

Moulay Ismail Univ Fac Sci Meknes Morocco;

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正文语种 eng
中图分类结构化学;
关键词
3D QSAR; CoMFA; CoMSIA; molecular docking; antibacterial; triazole;

机译：3D qsar;comfa;comsia;分子对接;抗菌;三唑;

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1. 3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents [J] . Ghaleb A., Aouidate A., Sbai A., Journal of structural chemistry . 2018,第7期

机译：一系列三唑类似物作为抗菌剂的3D QSAR建模与分子对接研究
2. 3D QSAR MODELING AND MOLECULAR DOCKING STUDIES ON A SERIES OF TRIAZOLE ANALOGUES AS ANTIBACTERIAL AGENTS [J] . A.Ghaleb, A.Aouidate, A.Sbai Журнал струκтурной химии . 2018,第7期

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3D QSAR Modeling and Molecular Docking Studies on a Series of Triazole Analogues as Antibacterial Agents

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