Conrad V. Simoben
University of Buea
Cameroon
Title: A chemotaxonomy, cheminformatics analysis, structure-based and pharmacophore-based modeling of natural products from African flora with anti-cancer like activities
Biography
Biography: Conrad V. Simoben
Abstract
A recent survey of natural products (NPs) from African plants has shown that, medicinal plants from Africa possess anti-cancer like activities (ranging from “mild” to “very good”).1,2 The survey consisted in collecting data from published literature sources. These data included; plant sources, uses of plant material in traditional medicine, plant families, region of collection of plant material, isolated metabolites and type (e.g. flavonoid, terpenoid, etc.), measured biological activities of the isolated compounds and any comments on significance of isolated metabolites on the chemotaxonomic classification of the plant species. The collection was composed of ~400 input compounds, isolated from some plant species collected in Africa. An attempt to classify and identify plants from African flora, according to demonstrable differences and similarities in their bio-chemical compositions was done based on data published so far, by presenting trends towards the full description of the taxonomy of the studied families and species. A number of cheminformatics parameters were calculated to assess the “drug-like” or “lead-like” properties of the isolated NPs from African flora. For example, Lipinski’s “Rule of 5”3,4 and Oprea’s “Rule of 3.5”5-7 use simple molecular parameters like molecular weight (MW), lipophilicity parameters (log P), number of hydrogen bond acceptors (HBA), number of hydrogen bond donors (HBD), number of rotatable bonds (NRB) and two dimensional polar surface area (2D-PSA) to roughly determine the proportion of compounds within a library which can be developed into drugs or lead compounds respectively. At the end of this study, we had done a literature survey and collection of secondary metabolites data for NPs, which have been previously isolated or derived from African flora. A correlation between the anti-cancer activities of isolated compounds and the ethnobotanical uses of the plants were also established. The application of computer-based modeling for the search of lead compounds is a promising endeavour in drug discovery, since it often accelerates the process and cuts down costs.8 So we would be providing some pharmacophore models that have been generated and validated for use in virtual screening against some selected cancer targets.