CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.

Lu P; Wei X; Zhang R

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CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.

机译：CoMFA和CoMSIA 3D-QSAR研究了HIV-1整合酶的喹诺酮羧酸衍生物抑制剂。

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A series of quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model includes steric and electrostatic fields for the training set with the cross-validated q(2) value of 0.67 and the non-cross-validated r(2) value of 0.98. The cross-validated q(2) value of CoMSIA Model is 0.76 and the non-cross-vaildated r(2) value is 0.99. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 integrase inhibitors.

机译：使用比较分子场分析（CoMFA）和比较分子相似性指标分析（CoMSIA）方法，对一系列HIV-1整合酶的喹诺酮类羟乙酸衍生物抑制剂进行了三维定量结构-活性关系（3D-QSAR）研究。 CoMFA模型包含训练集的空间场和静电场，交叉验证的q（2）值为0.67，非交叉验证的r（2）值为0.98。 CoMSIA模型的交叉验证q（2）值为0.76，未经交叉验证的r（2）值为0.99。从交叉验证的结果可以看出，CoMSIA模型比CoMFA模型具有更好的预测能力。基于以上结果，CoMFA和CoMSIA分析可用于设计更有效的HIV-1整合酶抑制剂。

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《European Journal of Medicinal Chemistry: Chimie Therapeutique》 |2010年第8期|共7页
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Lu P; Wei X; Zhang R;
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1. CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase. [J] . Lu P, Wei X, Zhang R European Journal of Medicinal Chemistry: Chimie Therapeutique . 2010,第8期

机译：CoMFA和CoMSIA 3D-QSAR研究了HIV-1整合酶的喹诺酮羧酸衍生物抑制剂。
2. 3D-QSAR (CoMFA, CoMSIA, HQSAR and topomer CoMFA), MD simulations and molecular docking studies on purinylpyridine derivatives as B-Raf inhibitors for the treatment of melanoma cancer [J] . Chavda Jaydeepsinh, Bhatt Hardik Structural Chemistry . 2019,第6期

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3. 3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors [J] . Abedi H., Ebrahimzadeh H., Ghasemi J.B. Structural Chemistry . 2013,第2期

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4. Studies on the toxicity of aromatic hydrocarbons on Chorella vulgaris by 3D-QSAR using CoMFA and CoMSIA methods [C] . Cui-Hua Wang, Sheng-Long Yang, Chao Lu International Conference on Energy, Environment and Sustainable Development . 2013

机译：3D-QSAR使用COMFA和COMSIA方法研究芳烃芳烃芳烃毒性
5. I. Structure-based molecular modeling and synthesis of indole derivatives as non-phenolic analogues of mycophenolic acid. II. 3D-QSAR studies using CoMFA on homotropane and tropane derivatives as dopamine transporter and serotonin transporter ligands. [D] . El-Araby, Moustafa El-Sayed. 2001

机译：I.基于结构的分子模型和吲哚衍生物作为霉酚酸的非酚类似物的合成。二。 3D-QSAR研究使用CoMFA对高碘烷和托烷衍生物作为多巴胺转运蛋白和5-羟色胺转运蛋白配体的研究。
6. Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses [O] . Jianbo Tong, Pei Zhan, Xiang Simon Wang, -1

机译：喹硫酮羧酸衍生物作为HIV-1整合酶抑制剂：基于对接的HQSAR和拓扑CoMFA分析
7. Quionolone carboxylic acid derivatives as HIV-1 integrase inhibitors: Docking-based HQSAR and topomer CoMFA analyses [O] . Jianbo Tong, Pei Zhan, Xiang Simon Wang, 2017

机译：喹硫酮羧酸衍生物作为HIV-1整合酶抑制剂：基于对接的HQSAR和Topomer Comfa分析

CoMFA and CoMSIA 3D-QSAR studies on quionolone caroxylic acid derivatives inhibitors of HIV-1 integrase.

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