Chemical Diversity of Cyanobacterial Compounds: A Chemoinformatics Analysis
Por:
Gonzalez-Medina, Mariana, Medina-Franco, Jose L.
Publicada:
1 ene 2019
Resumen:
Cyanobacterial metabolites are natural products with attractive biotechnological applications and distinctive chemical structures. In this work, we discuss the results of a chemoinformatic analysis of the diversity of the chemical structures of cyanobacterial metabolites from marine and freshwater environments. The diversity analysis was based on calculated molecular properties of pharmaceutical interest, chemical scaffolds using the Bemis-Murcko definition, and extended connectivity molecular fingerprints. To this end, we used the Platform for Unified Molecular Analysis, which is an open web-based chemoinformatic server, to quantify the structural diversity of compound data sets. It was found that most molecular properties of cyanobacterial compounds are significantly different depending on whether they come from a marine or freshwater environment. Marine and freshwater metabolites have, in general, different scaffolds with only about five percent of scaffold overlap. Comparative analysis of the scaffolds and structural fingerprints indicated that the chemical structures of cyanobacteria metabolites from the marine source are, overall, more diverse than the chemical structures of the cyanobacteria metabolites from freshwater. Copyright © 2019 American Chemical Society.
Filiaciones:
Gonzalez-Medina, Mariana:
Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, 04510, Mexico
Univ Nacl Autonoma Mexico, Dept Pharm, Sch Chem, Mexico City 04510, DF, Mexico
Medina-Franco, Jose L.:
Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, 04510, Mexico
Univ Nacl Autonoma Mexico, Dept Pharm, Sch Chem, Mexico City 04510, DF, Mexico
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