摘要
采用密度泛函理论B3LYP方法在STO-3G基组上对抗癌药紫杉醇和多西紫杉醇分子进行优化并进行理论计算,对它们的分子构型、偶极距、红外光谱(IR)、紫外光谱(UV-Vis)、NBO电荷分布进行了分析。结果表明,紫杉醇和多西紫杉醇发挥其药理和毒理作用的最大可能部位在酰胺基的N原子上。
Using the density functional theory B3LYP method with STO-3G basis set, molecules of taxol and docetaxel were optimized, and the theoretical calculation was carried out; their molecular dipole moment and configuration, IR spectra, UV spectra, NBO charge distribution were analyzed. The results show that, the maximum possible parts of pharmacological and toxicological effects of taxol and docetaxel are their N atoms on the amide.
出处
《当代化工》
CAS
2015年第4期684-686,690,共4页
Contemporary Chemical Industry
基金
浙江省大学生科技创新项目(新苗人才计划)
项目号:2014R428015
关键词
紫杉醇
多西紫杉醇
密度泛函
量化计算
Taxol
Docetaxel
Density functional theory
Quantitative calculation
