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 compa

SUBMITTER: Ntie-Kang F 

PROVIDER: S-EPMC3813505 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature