期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 54, 期 9, 页码 2433-2450出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci5003697
关键词
-
Naturally occurring anticancer compounds represent about half of the chemotherapeutic drugs which have been put in the market against cancer until date. Computer-based or in silico virtual screening methods are often used in lead/hit discovery protocols. In this study, the drug-likeness of similar to 400 compounds from African medicinal plants that have shown in vitro and/or in vivo anticancer, cytotoxic, and antiproliferative activities has been explored. To verify potential binding to anticancer drug targets, the interactions between the compounds and 14 selected targets have been analyzed by in silk modeling. Docking and binding affinity calculations were carried out, in comparison with known anticancer agents comprising similar to 1 500 published naturally occurring plant-based compounds from around the world. The results reveal that African medicinal plants could represent a good starting point for the discovery of anticancer drugs. The small data set generated (named AfroCancer) has been made available for research groups working on virtual screening.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据