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CamMedNP: building the Cameroonian 3D structural natural products database for virtual screening
Fidele Ntie-Kang1, James A Mbah, Luc Meva'a Mbaze
1Department of Pharmaceutical Sciences, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Str. 4, 06120, Halle Saale, Germany. ntiekfidele@gmail.com
BMC Complementary and Alternative Medicine
|April 18, 2013
Summary
CamMedNP is a new database of over 2,500 natural compounds from Cameroon, useful for computer-aided drug design (CADD) and virtual screening (VS) in drug discovery.
Area of Science:
- Medicinal Chemistry
- Natural Products Chemistry
- Computational Chemistry
Background:
- Computer-aided drug design (CADD) relies on extensive compound libraries for virtual screening (VS).
- CamMedNP is a novel database featuring over 2,500 natural compounds and their derivatives from Cameroonian flora.
- These compounds are pure, characterized, and sourced from published research.
Purpose of the Study:
- To introduce the CamMedNP database for drug discovery.
- To provide a valuable resource for virtual screening and lead generation.
Main Methods:
- Compilation of data from 224 medicinal plant species across 55 families in Cameroon.
- Inclusion of optimized 3D structures, drug-likeness (Lipinski's Rule of Five), biological activities, and literature references for each compound.
- Diversity analysis comparing CamMedNP with the ChemBridge diverse database.
Main Results:
- The CamMedNP database contains over 2,500 characterized natural compounds.
- Compounds were evaluated for drug-likeness using Lipinski's Rule of Five.
- A diversity analysis was performed against a known diverse compound library.
Conclusions:
- CamMedNP offers a unique resource for drug discovery programs.
- The database is suitable for high-throughput screening and natural product lead generation.