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.
Highlights
Natural products (NPs) and their derivatives continue to be an important source of chemical entities for the design and development of drugs, reporting a total of 355 molecules approved for clinical use between the years 1981 to 2019 and placing them at an intermediate point between biological products (262).[1]
These data indicate that the partition coefficient (S log P) and topological polar surface area (TPSA) have the greatest effect on the variance statistic with a value of 66.69% and 22.39%, respectively, while others descriptor of physicochemical properties has a much lower in uence on the envelope, showing a value of 6.27%
Phenylcoumarins and rosmarinic acid interact in a similar way at the binding site of the Nonstructural proteins (NSP)-15 protein but occupy a greater volume at this site, we propose that these substances could act as inhibitors of this viral protein, but these statements must be validated in subsequent studies of this work
Summary
Natural products (NPs) and their derivatives continue to be an important source of chemical entities for the design and development of drugs, reporting a total of 355 molecules approved for clinical use between the years 1981 to 2019 and placing them at an intermediate point between biological products (262).[1] Databases of publicly available NPs have been used in process discoveries, and to develop drug design and contain metabolites of plants, fungi, marine organisms, and bacteria.[2] These databases contain a variety of chemical types that have various pharmacological activities.[3] Some natural products from these databases have been evaluated by chemo- and bioinformatic methods, concluding that they have large structural and scaffold diversities.[4]. Latin American database of natural products (LATAM_DBS_NPs) has been evaluated using chemoinformatics. This is the rst systematic cheminformatic and bioinformatic study of LATAM_DBS_NPs against NPS-15 endoribonuclease of SARS CoV-2. The acronym refers to severe acute respiratory syndrome (SARS) and the CoV-2 refers to type 2 coronavirus
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