Latin American databases of natural products: biodiversity and drug discovery against SARS-CoV2

Nuñez, Marvin J. and Diaz-Eufracio, Barbara I. and Medina-Franco, Jose L. and Olmedo, Dionisio A. (2021) Latin American databases of natural products: biodiversity and drug discovery against SARS-CoV2. Royal Society of Chemistry, 11. pp. 16051-16064.

Text (PDF) marvin_nunez.pdf - Published Version Available under License Creative Commons Attribution Non-commercial Share Alike. Download (1MB)

Abstract

In this study, we evaluated 3444 Latin American natural products using cheminformatic tools. We also characterized 196 compounds for the first time from the flora of El Salvador that were compared with the databases of secondary metabolites from Brazil, Mexico, and Panama, and 42 969 compounds (natural, semi-synthetic, synthetic) from different regions of the world. The overall analysis was performed using drug-likeness properties, molecular fingerprints of different designs, two parameters similarity, molecular scaffolds, and molecular complexity metrics. It was found that, in general, Salvadoran natural products have a large diversity based on fingerprints. Simultaneously, those belonging to Mexico and Panama present the greatest diversity of scaffolds compared to the other databases. This study provided evidence of the high structural complexity that Latin America's natural products have as a benchmark. The COVID-19 pandemic has had a negative effect on a global level. Thus, in the search for substances that may influence the coronavirus life cycle, the secondary metabolites from El Salvador and Panama were evaluated by docking against the endoribonuclease NSP-15, an enzyme involved in the SARS CoV-2 viral replication. We propose in this study three natural products as potential inhibitors of NSP-15.

Item Type:	Article
Subjects:	R Medicine > R Medicine (General) R Medicine > RA Public aspects of medicine > RA0421 Public health. Hygiene. Preventive Medicine R Medicine > RM Therapeutics. Pharmacology
Depositing User:	Fergie Pineda
Date Deposited:	01 Nov 2023 14:07
Last Modified:	01 Nov 2023 14:07
URI:	http://up-rid.up.ac.pa/id/eprint/6907

Actions (login required)

View Item