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

BMC Complementary and Alternative Medicine

Simon MN Efange¹  Wolfgang Sippl⁴  Eugene Megnassan⁶  Luc C Owono Owono²  Pascal Amoa Onguéné⁷  Fidelis Cho-Ngwa³  Joelle Ngo Hanna⁷  Michael Scharfe⁴  Lydia L Lifongo¹  Luc Meva’a Mbaze⁷  James A Mbah¹  Fidele Ntie-Kang⁵ 

[1] Department of Chemistry, Faculty of Science, University of Buea, P. O. Box 63, Buea, 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 Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, Saale, Halle, 06120, 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, Cote d’Ivoire, BP, 801, Africa;Department of Chemistry, Faculty of Science, University of Douala, P. O. Box 24157, Douala, Cameroon

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

Others  :  1230068
DOI  :  10.1186/1472-6882-13-88

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

【 摘 要 】

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.

【 授权许可】

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

【 图 表 】

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