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

BMC Complementary and Alternative Medicine

Database

Luc C Owono Owono¹  Fidelis Cho-Ngwa²  Lydia L Lifongo³  James A Mbah³  Simon MN Efange³  Joelle Ngo Hanna⁴  Luc Meva’a Mbaze⁵  Pascal Amoa Onguéné⁵  Wolfgang Sippl⁶  Michael Scharfe⁶  Fidele Ntie-Kang⁷  Eugene Megnassan⁸ 

[1] CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon;Laboratory for Simulations and Biomolecular Physics, Ecole Normale Supérieure, University of Yaoundé I, P.O. Box 47, Yaoundé, Cameroon;Department of Biochemistry and Molecular Biology, Faculty of Science, University of Buea, P. O. Box 63, Buea, Cameroon;Department of Chemistry, Faculty of Science, University of Buea, P. O. Box 63, Buea, Cameroon;Department of Chemistry, Faculty of Science, University of Buea, P. O. Box 63, Buea, Cameroon;Department of Chemistry, Faculty of Science, University of Douala, P. O. Box 24157, Douala, Cameroon;Department of Chemistry, Faculty of Science, University of Douala, P. O. Box 24157, Douala, Cameroon;Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120, Saale, Halle, Germany;Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120, Saale, Halle, Germany;CEPAMOQ, Faculty of Science, University of Douala, P.O. Box 8580, Douala, Cameroon;Laboratory of Fundamental and Applied Physics, University of Abobo-Adjame, Abidjan 02, 801, Cote d’Ivoire, BP, South Africa;

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

DOI  :  10.1186/1472-6882-13-88

 received in 2013-01-19, accepted in 2013-04-10,  发布年份 2013

来源: Springer

【 摘 要 】

BackgroundComputer-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.DescriptionIn 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.ConclusionCamMedNP could be highly useful for database screening and natural product lead generation programs.

【 授权许可】

CC BY   
© Ntie-Kang et al.; licensee BioMed Central Ltd. 2013