QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis.

Roy K; De AU; Sengupta C

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QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis.

机译：使用主成分因子分析的人因子Xa抑制剂N2-芳基兰酰胺的QSAR。

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Quantitative structure-activity relationship (QSAR) study of human factor Xa inhibitor N2-aroylanthranilamides, recently reported by Yee et al. (J. Med. Chem., 43, 873-882), has been performed using principal component factor analysis as the preprocessing step. The study reveals that presence of electron-donating R2 substituent at the para position (with respect to the amide linkage) is conducive to the binding affinity, whereas a meta R2 substituent decreases the affinity. Again, electron-donating R1 substituents with less bulk and optimum hydrophilic-lipophilic balance (particularly, methyl and methoxy groups) favor the activity. The study further suggests that electron-withdrawing R3 substituents are detrimental for the activity, whereas bulkier R4 substituents (particularly NHSO2Me group) increase the activity.

机译：Yee等人最近报道了人因子Xa抑制剂N2-aroylanthranilamides的定量构效关系（QSAR）研究。（J.Med.Chem。，43，873-882）已经使用主成分因子分析作为预处理步骤进行了。研究表明，在对位（相对于酰胺键），给电子R2取代基的存在有利于结合亲和力，而间位R2取代基则降低了亲和力。同样，具有较小的体积和最佳的亲水亲脂平衡（特别是甲基和甲氧基）的供电子R1取代基有利于活性。研究进一步表明，吸电子的R3取代基对活性有害，而较大的R4取代基（尤其是NHSO2Me基团）可提高活性。

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《Drug design and discovery》 |2002年第1期|共9页
作者
Roy K; De AU; Sengupta C;
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正文语种 eng
中图分类药学;
关键词
Anthranilic Acids; Antithrombin III; Principal Component Analysis; 邻氨基苯甲酸类; 抗凝血酶Ⅲ;

机译：Anthranilic Acids;Antithrombin III;Principal Component Analysis;邻氨基苯甲酸类;抗凝血酶Ⅲ;

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1. QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis. [J] . Roy K, De AU, Sengupta C Drug design and discovery . 2002,第1期

机译：使用主成分因子分析的人因子Xa抑制剂N2-芳基兰酰胺的QSAR。
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QSAR of human factor Xa inhibitor N2-aroylanthranilamides using principal component factor analysis.

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