Virtualizing the p-ANAPL library: a step towards drug discovery from African medicinal plants

PLoS One. 2014 Mar 5;9(3):e90655. doi: 10.1371/journal.pone.0090655. eCollection 2014.

Abstract

Background: Natural products play a key role in drug discovery programs, both serving as drugs and as templates for the synthesis of drugs, even though the quantities and availabilities of samples for screening are often limitted.

Experimental approach: A current collection of physical samples of > 500 compound derived from African medicinal plants aimed at screening for drug discovery has been made by donations from several researchers from across the continent to be directly available for drug discovery programs. A virtual library of 3D structures of compounds has been generated and Lipinski's "Rule of Five" has been used to evaluate likely oral availability of the samples.

Results: A majority of the compound samples are made of flavonoids and about two thirds (2/3) are compliant to the "Rule of Five". The pharmacological profiles of thirty six (36) selected compounds in the collection have been discussed.

Conclusions and implications: The p-ANAPL library is the largest physical collection of natural products derived from African medicinal plants directly available for screening purposes. The virtual library is also available and could be employed in virtual screening campaigns.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Africa
  • Biological Products / analysis*
  • Drug Discovery*
  • Hydrogen Bonding
  • Plants, Medicinal / chemistry*
  • Small Molecule Libraries / analysis*
  • User-Computer Interface*

Substances

  • Biological Products
  • Small Molecule Libraries

Grants and funding

We are grateful to the Office of Research and Development (ORD) of the University of Botswana which provided a Post-Doctoral position to GWF and a grant to KAM (K047) through which PAO was able to conduct the scientific work for this report. We are also grateful to the Stellenbosch Institute for Advanced Studies (STIAS), Stellenbosch, South-Africa which provided financial means for a stay of BMA in South-Africa during which he was able to write his contribution for this paper. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.