基于密度泛函理论的达罗他胺分子反应活性位点预测  

Prediction of Active Reaction Sites of Darolutamide Molecule Based on Density Functional Theory

作　　者：唐海飞 TANG Hai-fei(Xiangtan Medicine&Health Vocational College,Hunan Xiangtan 411104,China)

机构地区：[1]湘潭医卫职业技术学院,湖南湘潭411104

出　　处：《广州化工》2023年第12期133-136,175,共5页GuangZhou Chemical Industry

基　　金：湘潭医卫职业技术学院2023年度校级青年科研课题(XJQN2023-04)。

摘　　要：基于量子化学密度泛函理论,对达罗他胺分子表面静电势、平均局部离子化能、前线分子轨道、原子电荷及概念密度泛函活性指数进行计算分析。结果显示:达罗他胺分子氰基N(28)和吡唑环H(38)附近存在静电势最小值点和最大值点;氰基N(28)原子附近具有表面静电势极小点,具有较多负电荷,较高f-值,为HOMO轨道。研究表明:达罗他胺分子中氰基N(28)和吡唑环H(38)在以静电吸引为主的反应中发挥重要作用;氰基N(28)、羟基O(23)、羰基O(24)及吡唑环C(11)为亲电反应活性位点,羰基C(15)和氰基C(27)原子为亲核反应活性位点。Based on quantum chemical density functional theory,the surface electrostatic potential,average local ionization energy,frontier molecular orbital,atomic charge and conceptual density functional activity index of dalotamide were calculated and analyzed.The results showed that there were minimum and maximum points of electrostatic potential near the cyano group N(28)of darotamide molecule and pyrazole ring H(38),cyanic N(28)atoms had a minimum point of surface electrostatic potential,more negative charge,higher f-value,which was a HOMO orbit.Studies had shown that the cyano group N(28)and the pyrazole ring H(38)in the darotamide molecule played an important role in the electrostatic attraction-based reaction,cyano group N(28),hydroxyl O(23),carbonyl group O(24),pyrazole ring C(11)were electrophilic reactive sites,and carbonyl C(15)and cyano C(27)atoms were nucleophilic reactive sites.

关 键 词：达罗他胺 反应活性位点 表面静电势 平均局部离子化能 原子电荷 

分 类 号：O641[理学—物理化学]