高等学校化学学报2011，Vol.32Issue(10)：2402-2409,8.
苯并咪唑类缓蚀剂的3D-QSAR研究及分子设计
3D-QSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors
摘要
Abstract
The three-dimensional quantitative stucture-activity relationship ( 3 D-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"(LOO) cross-validation method. The results indicate that steric, electrostatic and hydrogen-bond donor(electron donor) fields are main factors to inhibition performance. CoMFA(q2 =0.541, R2 =0.996) and CoMSIA(q2 =0.581, R2 =0.987) models have better statistical stability and predictive ability. New benzimidazole molecules with excellent corrosion inhibition properties were designed by 3 D-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.关键词
苯并咪唑/缓蚀剂/三维定量构效关系/分子设计Key words
Benzimidazole/ Corrosion inhibitor/ Three-dimensional quantitative structure-activity relationship (3D-QSAR)/ Molecular design分类
化学化工引用本文复制引用
胡松青,米思奇,贾晓林,郭爱玲,陈生辉,张军,刘新泳..苯并咪唑类缓蚀剂的3D-QSAR研究及分子设计[J].高等学校化学学报,2011,32(10):2402-2409,8.基金项目
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. （批准号:309003）
