Abstract
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.
Highlights
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
Interest in these plants led to the creation of the Department of Organic Chemistry at the University of Yaoundé ( Yaoundé I, University of Yaoundé I (UY)), whose natural products (NPs) research groups have been thereafter actively involved in the isolation and characterization of active principles from medicinal plants that could serve as drug leads
Even though the chemical structures of about 80% of the compounds in CamMedNP are published in journal articles, the presence of Three dimensional (3D) structures makes the present database valuable for molecular modelling groups carrying out VS and CADD
Summary
For more than 4 millennia, plants have been used as a source of medication. According to the World Health Organization (WHO), phytomedicine is a part of health care systems around the world [1], and its importance is underscored by the fact that by 1990 about 80% of drugs were either natural products (NPs) or analogues inspired by them [2,3,4]. CamMedNP could be used by research groups involved in CADD to carry out protein-ligand docking, pharmacophore mining, substructure searching and VS against validated drug targets Since these plants have been used traditionally in the treatment of several medical disorders, the aim of VS would be to identify suitable compound scaffolds which could be subjected to further investigation in the search for lead compounds for the treatment of these and other diseases. Our analyses have shown that a plurality (solely based numbers, not relative concentrations) of the NPs currently included is made of terpenoids, constituting 28.4% This is followed respectively by flavonoids (17.2%), alkaloids (12.8%), xanthones (5.7%), glycosides (5.4%) and quinones (5.0%), Figure 1. Of the other assays could be obtained by consulting the cited references within the database
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