Abstract：
: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 ~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 silico modeling. Docking and binding affinity calculations were carried out, in comparison with known anticancer agents comprising ~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.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Ntie-Kang F,Nwodo JN,Ibezim A,Simoben CV,Karaman B,Ngwa VF,Sippl W,Adikwu MU,Mbaze LMdoi
10.1021/ci5003697subject
Has Abstractpub_date
2014-09-22 00:00:00pages
2433-50issue
9eissn
1549-9596issn
1549-960Xjournal_volume
54pub_type
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