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

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.

Cameroonian medicinal plants: a bioactivity versus ethnobotanical survey and chemotaxonomic classification

“…This revealed that terpenoids were most abundant in Cameroonian medicinal plants (constituting 26.0% of the isolated compounds). This was followed by flavonoids (19.6%), alkaloids (11.8%), xanthones (5.4%), quinones (5.0%) and glycosides (4.9%), showing a similar trend with our previous analysis of 1,859 metabolites [43]. …”

“…The terpenoid rich families are the Meliaceae (74.4%), the Euphorbiaceae (68.5%), the Sapotaceae (43.2%) and the Zingiberaceae (70.1%), while the alkaloid rich families are the Apocynaceae (54.4%) and the Rutaceae (54.6%). From our analyses it was shown that, as in our previous paper, most of the isolated metabolites from the Guttiferae family were xanthones and quinines [43]. Moreover, within the Leguminosae family, isoflavonoids and diterpenoids, with insecticidal, piscicidal, and molluscicidal properties, are taxonomic markers of the genus Millettia [45].…”

“…In a recent paper, we have reported the results of a survey of the chemical composition of 234 plant species (representing 55 families) from the Cameroonian rainforest, from which 1,859 distinct compounds had been isolated or derived [43]. Our focus had been to highlight the medicinal value and virtues of the isolated phytochemicals by discussing the various measured biological activities and evaluating the “drug-like” properties by use of Lipinski’s “Rule of Five” [44].…”

An in silico evaluation of the ADMET profile of the StreptomeDB database

“…It was observed that 47.5% of the compounds within StreptomeDB showed no Lipinski violations and 77.3% showed ≤ 2 violations (Figure  1), while the peak of the distribution of the NRB was between 1 and 2 (Figure  2E). Moreover, the analysis of the distributions of MW (truncated at MW = 1000 Da for the sake of clarity), showed a peak value between 301 and 400 Da (Figure  2A), with a curve similar to those previously reported for other “drug-like” NP libraries in the literature (Ntie-Kang et al 2013; Quinn et al 2008; Feher and Schmidt 2003) and about 42% of MW > 500 Da. The distribution of the log P values showed a Gaussian shaped curve with a peak centred at 2.5 log P units (Figure  2C).…”

Isolation and Biological Activity of the Triterpene Β-Amyrin from the Aerial Plant Parts of Maesobotrya Barteri (Baill)

“…The Euphorbiaceae plants are shrubs, trees, herbs or rarely lianas [1]. Plants of the Euphorbiaceae are known to be rich in terpenoids (69.5%) [2].…”