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

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (10): 2402.

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

HU Song-Qing^1*, MI Si-Qi¹, JIA Xiao-Lin¹, GUO Ai-Ling¹, CHEN Sheng-Hui¹, ZHANG Jun¹, LIU Xin-Yong²

1. College of Sciences, China University of Petroleum(East of China), Qingdao 266555, China;
2. College of Pharmacy, Shandong University, Jinan 250012, China

Received:2011-03-21 Revised:2011-07-06 Online:2011-10-10 Published:2011-09-11
Contact: HU Song-Qing E-mail:ccupc@163.com
Supported by:
中国石化普光气田缓蚀剂研究项目(批准号: 309003)和中国石油大学(华东)研究生创新基金(批准号: S10-30)资助.

Abstract

Abstract: The Three-dimensional quantitative stucture-activity relationship(3D-QSAR) of benzimidazole derivatives as corrosion inhibitors in hydrochloric acid was studied using 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” (LOO) cross- validation method. The results indicated that steric, electrostatic and hydrogen-bond donor fields were main factors to inhibition performance. CoMFA (q2=0.541，R2=0.996) and CoMSIA (q2=0.581，R2=0.987) models had better statistical stability and predictive ability. New benzimidazole molecules with excellent corrosion inhibition properties were designed by 3D-QSAR contour maps. These results suggested that it was available to introduce 3D-QSAR methods into the field of corrosion inhibitor, and the method provided a new train of thought for the research and development of corrosion inhibitor in the oil and gas field.

Key words: Benzimidazole, Corrosion inhibitor, Three-dimensional quantitative structure-activity relationship(3D-QSAR), Molecular design

CLC Number:

O621
O641

TrendMD:

HU Song-Qing*, MI Si-Qi, JIA Xiao-Lin, GUO Ai-Ling, CHEN Sheng-Hui, ZHANG Jun, LIU Xin-Yong. 3D-QSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Chem. J. Chinese Universities, 2011, 32(10): 2402.

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

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