title: AfroDb: a select highly potent and diverse natural product library from African medicinal plants.
abstract: Computer-aided drug design (CADD) often involves virtual screening (VS) of large compound datasets and the availability of such is vital for drug discovery protocols. We assess the bioactivity and "drug-likeness" of a relatively small but structurally diverse dataset (containing >1,000 compounds) from African medicinal plants, which have been tested and proven a wide range of biological activities. The geographical regions of collection of the medicinal plants cover the entire continent of Africa, based on data from literature sources and information from traditional healers. For each isolated compound, the three dimensional (3D) structure has been used to calculate physico-chemical properties used in the prediction of oral bioavailability on the basis of Lipinski's "Rule of Five". A comparative analysis has been carried out with the "drug-like", "lead-like", and "fragment-like" subsets, as well as with the Dictionary of Natural Products. A diversity analysis has been carried out in comparison with the ChemBridge diverse database. Furthermore, descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) have been used to predict the pharmacokinetic profile of the compounds within the dataset. Our results prove that drug discovery, beginning with natural products from the African flora, could be highly promising. The 3D structures are available and could be useful for virtual screening and natural product lead generation programs.
authors.affiliation: Chemical and Bioactivity Information Centre, Department of Chemistry, Faculty of Science, University of Buea, Buea, Cameroon ; Center Atomic Molecular Physics, Optics and Quantum, Faculty of Science, University of Douala, Douala, Cameroon ; Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Halle (Saale), Germany.
authors.forename: Fidele
authors.initials: F
authors.lastname: Ntie-Kang
authors.forename: Denis
authors.initials: D
authors.lastname: Zofou
authors.forename: Smith B
authors.initials: SB
authors.lastname: Babiaka
authors.forename: Rolande
authors.initials: R
authors.lastname: Meudom
authors.forename: Michael
authors.initials: M
authors.lastname: Scharfe
authors.forename: Lydia L
authors.initials: LL
authors.lastname: Lifongo
authors.forename: James A
authors.initials: JA
authors.lastname: Mbah
authors.forename: Luc Meva'a
authors.initials: LM
authors.lastname: Mbaze
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Sippl
authors.forename: Simon M N
authors.initials: SM
authors.lastname: Efange
mesh_terms: D000349:Africa; D001688:Biological Products / Q000032:analysis; D017076:Computer-Aided Design; D016208:Databases, Factual; D010946:Plants, Medicinal / Q000737:chemistry*
chemical_list: D001688:Biological Products