title: Molecular modeling of potential anticancer agents from African medicinal plants.
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.
authors.affiliation: Department of Chemistry, Chemical and Bioactivity Information Centre, Faculty of Science, University of Buea , P.O. Box 63, Buea, Cameroon.
authors.forename: Fidele
authors.initials: F
authors.lastname: Ntie-Kang
authors.forename: Justina Ngozi
authors.initials: JN
authors.lastname: Nwodo
authors.forename: Akachukwu
authors.initials: A
authors.lastname: Ibezim
authors.forename: Conrad Veranso
authors.initials: CV
authors.lastname: Simoben
authors.forename: Berin
authors.initials: B
authors.lastname: Karaman
authors.forename: Valery Fuh
authors.initials: VF
authors.lastname: Ngwa
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Sippl
authors.forename: Michael Umale
authors.initials: MU
authors.lastname: Adikwu
authors.forename: Luc Meva'a
authors.initials: LM
authors.lastname: Mbaze
mesh_terms: D000349:Africa; D000972:Antineoplastic Agents, Phytogenic / Q000737:chemistry*; D016488:Medicine, African Traditional; D062105:Molecular Docking Simulation; D010946:Plants, Medicinal / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000972:Antineoplastic Agents, Phytogenic