title: The potential of anti-malarial compounds derived from African medicinal plants, part III: an in silico evaluation of drug metabolism and pharmacokinetics profiling.
abstract: BACKGROUND
  Malaria is an endemic disease affecting many countries in Tropical regions. In the search for compound hits for the design and/or development of new drugs against the disease, many research teams have resorted to African medicinal plants in order to identify lead compounds. Three-dimensional molecular models were generated for anti-malarial compounds of African origin (from 'weakly' active to 'highly' active), which were identified from literature sources. Selected computed molecular descriptors related to absorption, distribution, metabolism, excretion and toxicity (ADMET) of the phytochemicals have been analysed and compared with those of known drugs in order to access the 'drug-likeness' of these compounds.
  
  
  RESULTS
  In the present study, more than 500 anti-malarial compounds identified from 131 distinct medicinal plant species belonging to 44 plant families from the African flora have been considered. On the basis of Lipinski's 'Rule of Five', about 70% of the compounds were predicted to be orally bioavailable, while on the basis of Jorgensen's 'Rule of Three', a corresponding >80% were compliant. An overall drug-likeness parameter indicated that approximately 55% of the compounds could be potential leads for the development of drugs.
  
  
  CONCLUSIONS
  From the above analyses, it could be estimated that >50% of the compounds exhibiting anti-plasmodial/anti-malarial activities, derived from the African flora, could be starting points for drug discovery against malaria. The 3D models of the compounds have been included as an accompanying file and could be employed in virtual screening.
authors.affiliation: Department of Chemistry, Faculty of Science, University of Douala, 00237, P. O. Box 24157, Douala, Cameroon. amoapascal@yahoo.fr.
authors.forename: Pascal Amoa
authors.initials: PA
authors.lastname: Onguéné
authors.affiliation: Department of Chemistry, Faculty of Science, Chemical and Bioactivity Information Centre, University of Buea, 00237, P. O. Box 63, Buea, Cameroon. ntiekfidele@gmail.com.|Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, Halle, (Saale) 06120, Germany. ntiekfidele@gmail.com.
authors.forename: Fidele
authors.initials: F
authors.lastname: Ntie-Kang
authors.affiliation: Department of Chemistry, Faculty of Science, Chemical and Bioactivity Information Centre, University of Buea, 00237, P. O. Box 63, Buea, Cameroon. mbah_james@yahoo.com.
authors.forename: James Ajeck
authors.initials: JA
authors.lastname: Mbah
authors.affiliation: Department of Chemistry, Faculty of Science, Chemical and Bioactivity Information Centre, University of Buea, 00237, P. O. Box 63, Buea, Cameroon. llifongo@yahoo.com.
authors.forename: Lydia Likowo
authors.initials: LL
authors.lastname: Lifongo
authors.affiliation: Department of Chemistry, Faculty of Science, University of Douala, 00237, P. O. Box 24157, Douala, Cameroon. ndomjefr@yahoo.fr.
authors.forename: Jean Claude
authors.initials: JC
authors.lastname: Ndom
authors.affiliation: Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, Halle, (Saale) 06120, Germany. wolfgang.sippl@pharmazie.uni-halle.de.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Sippl
authors.affiliation: Department of Chemistry, Faculty of Science, University of Douala, 00237, P. O. Box 24157, Douala, Cameroon. lmbazze@yahoo.fr.
authors.forename: Luc Meva'a
authors.initials: LM
authors.lastname: Mbaze
keywords: Africa; Malaria; Medicinal plants; Metabolism; Natural products; Pharmacokinetics