摘要
运用Materials Studio程序的DMol3模块对小檗碱衍生物(即9-氧-二胺乙基小檗碱)分别与乙醛、苯甲醛和1-萘醛发生缩合反应所得产物的几何结构和性质(振动频率、反应活性及热力学性质)进行了理论研究,得到了分子的稳定几何构型、Fukui指数、前线分子轨道和热力学性质。通过计算得到的吉布斯自由能的改变量,预测了反应进行的可能性。同时,采用分子对接技术对3个模型与DNA之间的相互作用进行研究,揭示两者作用机制。此研究为抗癌药物的基础理论研究提供了新的视角和方法。
Using materials studio program module of DMol3,the structure and properties(vibration frequency, reactivity and thermodynamic properties) of berberine derivatives including the product of the condensation reaction of 9-oxy-diamineethylberberine with acetaldehyde, benzaldehyde and 1-naphtaldehydeof were investigated.The parameters of the geometry optimization, Fukui functions, frontier molecular orbital vibration frequencies and thermodynamics have been obtained.Then, the probability of the reaction is predicted by calculating the change in Gibbs free energy.At the same time, the interaction between the three models and DNA was investigated using molecular docking technology to reveal the mechanism of interaction.This work provides a new perspective and method for the basic theoretical research of anticancer drugs.
作者
蒲小华
吴艳波
PU Xiao-hua;WU Yan-bo(College of Chemistry and Chemical Engineering,Baoji University of Arts&Sciences,Baoji 721013,China;Institute for Molecular Science,Shanxi University,Taiyuan 030006,China)
出处
《化学试剂》
CAS
北大核心
2021年第4期441-446,共6页
Chemical Reagents
基金
陕西省教育厅重点实验室科研计划资助项目(19JS008)
宝鸡文理学院校级重点项目(ZK14009)。
关键词
小檗碱衍生物
分子结构
性质
DNA
分子对接
作用模式
berberine derivatives
molecular structure
properties
DNA
molecular docking
interaction mode
