梅蓝衍生物的QSAR处理作为一种有效的乳腺癌抗癌剂

Acta Chimica Asiana Pub Date : 2019-08-15 DOI:10.29303/aca.v2i2.12

E. Lestari, A. D. Ananto, Maulida Septiyana, S. Hadisaputra

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引用次数: 1

摘要

采用定量构效关系(QSAR)分析了美异靛蓝衍生物作为乳腺癌抗癌药物的作用。本研究旨在获得最佳的QSAR模型，从而设计出具有最佳抗癌活性的新化合物。描述子计算采用半经验PM3方法。采用多线性回归(MLR)法建立最佳QSAR模型。结果表明，有19种新型的异靛蓝衍生物具有较好的抗肿瘤活性。最佳化合物为(E)-2-(1-((3-乙基异恶唑-5-基)甲基)-2-氧吲哚-3-酰基)- n-(4-甲氧基苯基)乙酰胺，其值为IC505.31144 x10-15 (Î μ M)。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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QSAR treatment of meisoindigo derivatives as a potentbreast anticancer agent

A quantitative structure-activity relationship (QSAR) analysis of meisoindigo derivatives as a breast anticancer has been carried out. This study aimed to obtain the best QSAR model in order to design new meisoindigo based compounds with best anticancer activity. The semiempirical PM3 method was used for descriptor calculation. The best QSAR model was built using multilinear regression (MLR) with enter method. It was found that there were 19 new meisoindigo derivativeswith better predictive a potent anticancer agent. The best compound was (E)-2-(1-((3-ethylisoxazol-5-yl)methyl)-2-oxoindolin-3-ylidene)-N-(4-methoxyphenyl)acetamide with the value of IC505.31144 x10-15 (Î¼M).

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Acta Chimica Asiana

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