title: In silico drug metabolism and pharmacokinetic profiles of natural products from medicinal plants in the Congo basin.
abstract: OBJECTIVE
  Drug metabolism and pharmacokinetics (DMPK) assessment has come to occupy a place of interest during the early stages of drug discovery today. The use of computer modelling to predict the DMPK and toxicity properties of a natural product library derived from medicinal plants from Central Africa (named ConMedNP). Material from some of the plant sources are currently employed in African Traditional Medicine.
  
  
  METHODS
  Computer-based methods are slowly gaining ground in this area and are often used as preliminary criteria for the elimination of compounds likely to present uninteresting pharmacokinetic profiles and unacceptable levels of toxicity from the list of potential drug candidates, hence cutting down the cost of discovery of a drug. In the present study, we present an in silico assessment of the DMPK and toxicity profile of a natural product library containing ~3,200 compounds, derived from 379 species of medicinal plants from 10 countries in the Congo Basin forests and savannas, which have been published in the literature. In this analysis, we have used 46 computed physico-chemical properties or molecular descriptors to predict the absorption, distribution, metabolism and elimination and toxicity (ADMET) of the compounds.
  
  
  RESULTS
  This survey demonstrated that about 45% of the compounds within the ConMedNP compound library are compliant, having properties which fall within the range of ADME properties of 95% of currently known drugs, while about 69% of the compounds have ≤ 2 violations. Moreover, about 73% of the compounds within the corresponding "drug-like" subset showed compliance.
  
  
  CONCLUSIONS
  In addition to the verified levels of "drug-likeness", diversity and the wide range of measured biological activities, the compounds from medicinal plants in Central Africa show interesting DMPK profiles and hence could represent an important starting point for hit/lead discovery.
authors.affiliation: CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon ; Chemical and Bioactivity Information Centre, Department of Chemistry, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon ; Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120 Halle (Saale), Germany.
authors.forename: Fidele
authors.initials: F
authors.lastname: Ntie-Kang
authors.affiliation: Chemical and Bioactivity Information Centre, Department of Chemistry, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon.
authors.forename: Lydia L
authors.initials: LL
authors.lastname: Lifongo
authors.affiliation: Department of Chemistry, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon.
authors.forename: James A
authors.initials: JA
authors.lastname: Mbah
authors.affiliation: CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon ; Laboratory for Simulations and Biomolecular Physics, Advanced Teachers Training College, University of Yaoundé, I, P.O. Box 47, Yaoundé, Cameroon.
authors.forename: Luc C
authors.initials: LC
authors.lastname: Owono Owono
authors.affiliation: Laboratory of Fundamental and Applied Physics, University of Abobo-Adjame, Abidjan, 02 BP 801 Cote d'Ivoire.
authors.forename: Eugene
authors.initials: E
authors.lastname: Megnassan
authors.affiliation: Department of Chemistry, Faculty of Science, University of Douala, P. O. Box 24157, Douala, Cameroon.
authors.forename: Luc Meva'a
authors.initials: LM
authors.lastname: Mbaze
authors.affiliation: Chemical and Bioactivity Information Centre, 22-23 Blenheim Terrace, Woodhouse Lane, Leeds LS2 9HD UK.
authors.forename: Philip N
authors.initials: PN
authors.lastname: Judson
authors.affiliation: Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120 Halle (Saale), Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Sippl
authors.affiliation: Department of Chemistry, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon.
authors.forename: Simon M N
authors.initials: SM
authors.lastname: Efange
keywords: ADMET; Descriptors; Drug discovery; In silico; Medicinal plants; Natural products