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

TLDR

CADD relies on large compound datasets, and most Cameroonian natural products in this study have been isolated, characterized, and published in international journals. The study introduces CamMedNP, a database of over 2,500 Cameroonian natural products and derivatives obtained via hemisynthesis. The database compiles 2,500+ compounds from 224 Cameroonian plant species, providing optimized 3D structures, drug‑like properties, source details, and literature references, and was evaluated for drug‑likeness via Lipinski's Rule of Five and diversity against ChemBridge. CamMedNP is expected to facilitate virtual screening and natural product lead discovery.

Abstract

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