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首页> 外文期刊>Journal of the Korean Society for Applied Biological Chemistry >3D-QSAR Analyses on the Inhibitory Activity of [(2-Phenylindol-3-yl)-methylene]propanedinitrile Analogues against Breast Cancer Cell and the Ligand Design of Active Molecules
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3D-QSAR Analyses on the Inhibitory Activity of [(2-Phenylindol-3-yl)-methylene]propanedinitrile Analogues against Breast Cancer Cell and the Ligand Design of Active Molecules

机译：3D-QSAR分析[（2-苯基吲哚-3-基）-亚甲基]丙烷类似物对乳腺癌细胞的抑制活性和活性分子的配体设计

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摘要

Three-dimensional quantitative structure-activity relationships (3D-QSARs) on the inhibitory activity of [(2-phenylindol-3-yl)methylene]propanedinitrile analogues (1~19) against human breast cancer cells (MDA-MB 231) were studied using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The optimized CoMFA model 2 (r~2_(cv).(q~2)=0.581,r~2_(ncv)=0.970) model predictability was lower than that of CoMSIA model 2, but showed better fitnessthan the CoMSIA model 2 (r~2_(ev).(q~2)=0.970, r~2_(ncv)=0.886). The contour maps showed that, the inhibitory activities of the analogues against breast cancer cells were expected to increase when hydrophilic and steric favor groups with less than fivecarbon atoms were substituted at the R_1 position. However, it was predicted that the negative charge R_2 favor group and hydrophobic favor, along with the positive charge favor and steric R_3 disfavor group will achieve the inhibitory activity. The inhibitory activity (IC_(50)=0.0018 ppm) against breast cancer cells of the newly designed molecule (PI) with optimized CoMFA model 2 was 20-fold higher than that of the commercialized drug, Docetaxel (IC_(50)=0.04 ppm).
机译：研究了三维定量构效关系（3D-QSARs）对[（2-苯基吲哚-3-基）亚甲基]丙腈类似物（1〜19）对人乳腺癌细胞（MDA-MB 231）的抑制活性使用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法。优化的CoMFA模型2（r〜2_（cv）。（q〜2）= 0.581，r〜2_（ncv）= 0.970）模型的可预测性低于CoMSIA模型2的可预测性，但显示出比CoMSIA模型2更好的适应性（ r〜2_（ev）。（q〜2）= 0.970，r〜2_（ncv）= 0.886）。等高线图显示，当在R_1位置取代具有少于五个碳原子的亲水和空间有利基团时，预期类似物对乳腺癌细胞的抑制活性增加。然而，据预测，负电荷的R_2有利基团和疏水性有利基团，以及正电荷的有利基团和空间R_3不利基团将实现抑制活性。具有优化的CoMFA模型2的新设计分子（PI）对乳腺癌细胞的抑制活性（IC_（50）= 0.0018 ppm）比商品化药物多西紫杉醇（IC_（50）= 0.04 ppm）高20倍）。

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