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CamMedNP: Building the Cameroonian 3D structural natural products database for virtual screening

Fidele Ntie-Kang12*, James A Mbah3, Luc Meva’a Mbaze4, Lydia L Lifongo3, Michael Scharfe1, Joelle Ngo Hanna34, Fidelis Cho-Ngwa5, Pascal Amoa Onguéné4, Luc C Owono Owono26, Eugene Megnassan7, Wolfgang Sippl1 and Simon MN Efange3

Author Affiliations

1 Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, Saale, Halle, 06120, Germany

2 CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon

3 Department of Chemistry, Faculty of Science, University of Buea, P. O. Box 63, Buea, Cameroon

4 Department of Chemistry, Faculty of Science, University of Douala, P. O. Box 24157, Douala, Cameroon

5 Department of Biochemistry and Molecular Biology, Faculty of Science, University of Buea, P. O. Box 63, Buea, Cameroon

6 Laboratory for Simulations and Biomolecular Physics, Ecole Normale Supérieure, University of Yaoundé I, P.O. Box 47, Yaoundé, Cameroon

7 Laboratory of Fundamental and Applied Physics, University of Abobo-Adjame, Abidjan 02, Cote d’Ivoire, BP, 801, Africa

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BMC Complementary and Alternative Medicine 2013, 13:88  doi:10.1186/1472-6882-13-88

Published: 16 April 2013

Abstract

Background

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 present CamMedNP - a new database beginning with more than 2,500 compounds of natural origin, along with some of their derivatives which were obtained through hemisynthesis. These are pure compounds which have been previously isolated and characterized using modern spectroscopic methods and published by several research teams spread across Cameroon.

Description

In the present study, 224 distinct medicinal plant species belonging to 55 plant families from the Cameroonian flora have been considered. About 80 % of these have been previously published and/or referenced in internationally recognized journals. For each compound, the optimized 3D structure, drug-like properties, plant source, collection site and currently known biological activities are given, as well as literature references. We have evaluated the “drug-likeness” of this database using Lipinski’s “Rule of Five”. A diversity analysis has been carried out in comparison with the ChemBridge diverse database.

Conclusion

CamMedNP could be highly useful for database screening and natural product lead generation programs.

Keywords:
3D structures, Database collection; Natural products; Medicinal plants; Virtual screening