3D-QSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors

被引：0

作者：

Hu Song-Qing ^{[1
]}

Mi Si-Qi ^{[1
]}

Jia Xiao-Lin ^{[1
]}

Guo Ai-Ling ^{[1
]}

Chen Sheng-Hui ^{[1
]}

Zhang Jun ^{[1
]}

Liu Xin-Yong ^{[2
]}

机构：

[1] China Univ Petr E China, Coll Sci, Qingdao 266555, Peoples R China

[2] Shandong Univ, Coll Pharm, Jinan 250012, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2011年 / 32卷 / 10期

关键词：

Benzimidazole; Corrosion inhibitor; Three-dimensional quantitative structure-activity relationship (3D-QSAR); Molecular design; MILD-STEEL CORROSION; 3D QSAR; HCL; 3,5-BIS(N-PYRIDYL)-4-AMINO-1,2,4-TRIAZOLES; COMFA; IRON;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The three-dimensional quantitative stucture-activity relationship (3D-QSAR) of benzimidazole derivatives as corrosion inhibitors in hydrochloric acid was studied via comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods, and the stability and predictive ability of the 3D-QSAR model were examined by "leave-one-out" (LOD) cross-validation method. The results indicate that steric, electrostatic and hydrogen-bond donorelectron donor) fields are main factors to inhibition performance. CoMFA (q(2) = 0.541, R-2 = 0.996) and CoMSIA (q(2) = 0.581, R-2 = 0.987) models have better statistical stability and predictive ability. New benzimidazole molecules with excellent corrosion inhibition properties were designed by 3D-QSAR contour maps. These results suggest that it is available to introduce 3D-QSAR methods into the field of corrosion inhibitor, and the method provides a new train of thought for the research and development of corrosion inhibitor in the oil and gas field.

引用

页码：2402 / 2409

页数：8

共 30 条

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