苯并咪唑类缓蚀剂的HQSAR研究及分子设计

引用本文: 孙磉礅, 米思奇, 游靖, 余吉良, 胡松青, 刘新泳. 苯并咪唑类缓蚀剂的HQSAR研究及分子设计[J]. 物理化学学报, 2013, 29(06): 1192-1200. doi: 10.3866/PKU.WHXB201303154 shu

Citation: SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong. HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors[J]. Acta Physico-Chimica Sinica, 2013, 29(06): 1192-1200. doi: 10.3866/PKU.WHXB201303154 shu

苯并咪唑类缓蚀剂的HQSAR研究及分子设计

孙磉礅 ^1, ,
米思奇 ^2, ,
游靖 ^3, ,
余吉良 ^3, ,
胡松青 ^2, ,
刘新泳 ^4,

基金项目:
山东省自然科学基金(ZR2012BM010) (ZR2012BM010)

中国石油科技创新基金项目(2011D-5006-0202)资助 (2011D-5006-0202)

摘要:

采用分子全息定量构效关系(HQSAR)方法, 构建苯并咪唑衍生物在酸性环境中的缓蚀性能与结构之间的定量构效关系模型, 研究不同碎片区分参数及碎片大小对模型质量的影响, 寻找最优HQSAR模型, 并对其稳定性及预测能力进行评价. 结果显示: 选取碎片区分参数为原子类型(A)、化学键类型(B)、连接性(C)、氢原子(H)、手性(Ch)、氢键给体和受体(D&A), 碎片大小为1-3 建模时, 得到的HQSAR 模型(r²(非交叉验证系数)=0.996, q²(交叉验证系数)=0.960, SE_cv(交叉验证标准误差)=3.709)具有良好的统计学稳定性及预测能力. 根据最优HQSAR模型图设计出的38种苯并咪唑类化合物理论上均具有较好的缓蚀性能. 本研究为油气田新型高效缓蚀剂研发提供可靠的理论依据.

关键词:

English

HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors

1.
1 Oil Production Technology Research Institute of Shengli Oilfield, Dongying 257061, Shandong Province, P. R. China;
2 College of Science, China University of Petroleum (East China), Qingdao 266580, Shandong Province, P. R. China;
3 Oil Production Engineering Research Institute of Huabei Oilfield, Renqiu 062500, Hebei Province, P. R. China;
4 College of Pharmacy, Shandong University, Jinan 250012, P. R. China
Received Date: 15 January 2013
Available Online: 17 May 2013
Fund Project:
山东省自然科学基金(ZR2012BM010)

中国石油科技创新基金项目(2011D-5006-0202)资助

Abstract:

Hologram quantitative structure-activity relationship (HQSAR) analysis was conducted on a series of benzimidazole compounds to build the HQSAR model between corrosion inhibition properties and molecular structures in acid environment. The optimal HQSAR model was determined by investigating the influence of different fragment distinction and fragment size on the models, and the models’ stability and predictive ability were evaluated. The results show that the optimal HQSAR model was generated using atoms(A), bonds(B), connectivity(C), hydrogen(H), chirality(Ch), donor and acceptor(D&A) as fragment distinction and fragment size of 1-3. The model had a non-cross validated coefficient (r²) value of 0.996, a cross-validated (q²) value of 0.960, and a cross-validated standard error (SE_cv) value of 3.709, which indicates od statistics stability and predictive power. On the basis of the maps derived from the optimal HQSAR model, 38 new benzimidazole derivatives were designed and screened using the optimal HQSAR model, giving potential candidates with high predictive inhibition efficiency. This work provides valuable information for further research and design of more promising corrosion inhibitors in the oil and gas field.

Key words:

Benzimidazole
/ Corrosion inhibitor
/ Hologram quantitative structure-activity relationship
/ Molecular design

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

苯并咪唑类缓蚀剂的HQSAR研究及分子设计

English

HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

苯并咪唑类缓蚀剂的HQSAR研究及分子设计

English

HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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