CAJ | 학술논문

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, SEcv(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.
채용분자전식정량구효관계(HQSAR)방법,구건분병미서연생물재산성배경중적완식성능여결구지간적정량구효관계모형,연구불동쇄편구분삼수급쇄편대소대모형질량적영향,심조최우HQSAR모형,병대기은정성급예측능력진행평개.결과현시:선취쇄편구분삼수위원자류형(A)、화학건류형(B)、련접성(C)、경원자(H)、수성(Ch)、경건급체화수체(D&A),쇄편대소위1-3건모시,득도적 HQSAR 모형(r2(비교차험증계수)=0.996, q2(교차험증계수)=0.960, SEcv(교차험증표준오차)=3.709)구유량호적통계학은정성급예측능력.근거최우HQSAR모형도설계출적38충분병미서류화합물이론상균구유교호적완식성능.본연구위유기전신형고효완식제연발제공가고적이론의거.
@@@@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 (SEcv) value of 3.709, which indicates good 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.