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首页> 外文期刊>Journal of pharmacology & toxicology. >2D Qsar Study of 7-Methyljuglone Derivatives: An Approach to Design Anti Tubercular Agents
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2D Qsar Study of 7-Methyljuglone Derivatives: An Approach to Design Anti Tubercular Agents

机译：7-甲基juglone衍生物的二维Qsar研究：一种设计抗结核药物的方法。

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摘要

Antitubercular activity of 7-methyljuglone derivatives series were subjected to quantitative structure activity relationship analysis with an attempt to derive and understand a correlation between the biological activity as dependent variable and various descriptors as independent variables. Several statistical regression expressions were obtained using multiple linear regression analysis. The QSAR models were generated using 19 compounds. The predictive ability of the resulting QSAR models was evaluated employing the leave one-out method of cross validation. Several statistical regression expressions were obtained using multiple linear regression analysis. The analysis of best resulted in the following 2-D model which suggests that pIC_(50) = [-0.025] MR+[0.278] StrE+[0.028] p+[3.04459] HOMO, n = 19, r = 0.87961, r2 = 0.81048, variance = 0.0805, SD = 0.4324, F = 85.78. The study suggested that substitution of group at Rl and R3 position on naphthoquinones ring with hydrophobic nature and low bulkiness are favorable for the antitubercular activity in the concerned microbes. The quantitative structure activity relationship study provides important structural insights in designing of potent antitubercular agents.
机译：对7-甲基juglone衍生物系列的抗结核活性进行了定量结构活性关系分析，以试图推导和理解作为自变量的生物学活性与作为自变量的各种描述符之间的相关性。使用多元线性回归分析获得了一些统计回归表达式。 QSAR模型使用19种化合物生成。使用交叉验证的留一法评估了所得QSAR模型的预测能力。使用多元线性回归分析获得了一些统计回归表达式。最佳分析得出以下二维模型，该模型表明pIC_（50）= [-0.025] MR + [0.278] StrE + [0.028] p + [3.04459] HOMO，n = 19，r = 0.87961，r2 = 0.81048，方差= 0.0805，SD = 0.4324，F = 85.78。该研究表明，萘醌环的R1和R3位置的基团具有疏水性和低膨松度的取代有利于相关微生物的抗结核活性。定量结构活性关系研究为有效抗结核药的设计提供了重要的结构见解。

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