%0 Journal Article
%T 计算机辅助设计FAPα酶激活式鬼臼毒素抗肿瘤前体药物分子<br>Virtual Design of FAPα-Activated Anti-Tumor Prodrug of Podophyllotoxin
%A 梁光平
%A 黄远梅
%A 黄启章
%A 杨俊
%J Hans Journal of Medicinal Chemistry
%P 28-34
%@ 2331-8295
%D 2021
%I Hans Publishing
%R 10.12677/HJMCe.2021.92004
%X 为了获得成纤维细胞激活蛋白α (Fibroblast Activation Protein，简称FAPα酶)激活式鬼臼毒素抗肿瘤前体药物分子，利用AutoDock tools、PyMOL和Ligplot软件模块的功能，设计FAPα酶的特异性底物N-苄氧羰基甘氨酰-L-脯氨酸与鬼臼毒素4-OH偶联中间片段及最终化合物的结构。通过虚拟设计共获得31个Affinity(kcal/mol)评分值小于？9.5分的化合物，并阐明了5个最优代表的复合物模拟三维结构与分子互作机制，为FAPα酶激活式鬼臼毒素抗肿瘤药物研发提供潜在的先导化合物，以指导后期研究的进一步开展。<br />
To obtain the anti-tumor prodrugs of FAPα-activated podophyllotoxin, the intermediate structure of N-benzyloxycarbonylglycine-L-proline coupling with podophyllotoxin was designed by using Auto-Dock tools, PyMOL and Ligplot software modules. A total of 31 compounds with affinity scores less than ？9.5 kcal/mol were obtained by virtual design, and the three-dimensional structure and mo-lecular interaction mechanism of five optimal representative complexes were clarified, which pro-vided potential lead compounds for the research and development of FAPα-activated anti-tumor prodrug of podophyllotoxin to guide the further research.
%K FAPα酶，鬼臼毒素，抗肿瘤，计算机辅助药物设计<br>FAPα
%K Podophyllotoxin
%K Anti-Tumor
%K Computer Assisted Drug Design
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=42045