苯甲酰氨基苯甲酸acıd衍生物作为β-酮酰基酰基carrıer蛋白合成酶ııı (fabh)抑制剂的quantitatıve结构活性relationshıps研究

pp Subramani, Shivratna V. Khare, Sujata P. Choudhari, S. Phalle, Santosh S. Kumbhar, Vs Kavade, Aa Pratavale, P. Choudhari
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引用次数: 1

摘要

脂肪酸生物合成是微生物生命周期中的一个重要过程。β-酮酰基酰基载体蛋白合成酶III (FABH)通过ii型脂肪酸生物合成催化脂肪酸生物合成的关键步骤。采用多元线性回归和偏最小二乘法对43个苯甲酰氨基苯甲酸衍生物进行了二维和三维定量构效关系(QSAR)分析。4个QSAR模型均具有良好的交叉验证相关系数和外部验证值。建立的QSAR模型表明亲脂参数对苯甲酰氨基苯甲酸衍生物的抑制电位具有重要意义。
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Investigation on quantitatıve structure-activity relationshıps of benzoylamino benzoic acıd derivatives as β-ketoacyl-acyl carrıer protein synthase ııı (fabh) inhibitors
Fatty acid biosynthesis is an important process in the microorganism life cycle. β-Ketoacyl-acyl Carrier Protein Synthase III (FABH) catalyzes a critical step in fatty acid biosynthesis via type ii fatty acid biosynthesis. Series of 43 Benzoyl amino benzoic acid derivatives were subjected to 2D and 3D quantitative structure-activity relationships (QSAR) analysis via multiple linear regression and partial least square analysis respectively. Statistically significant four QSAR  models were developed with good cross-validated correlation coefficient and external validation values. Developed QSAR model indicated the significance of the lipophilic parameters in an inhibitory potential of benzoyl amino benzoic acid derivatives.
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