Chemical Space and Diversity of the NuBBE Database: A Chemoinformatic Characterization

Vanderlan - NuBBE database 15mar19

sex, 15 mar 2019

Publicado por

Authors:

Saldivar-Gonzalez, Fernanda I. 1 ; Valli, Marilia 2 ; Andricopulo, Adriano D. 3 ; Bolzani, Vanderlan da Silva 2 ; Medina-Franco, Jose L. 1


Abstract:

NuBBEDB is the first library of natural products of Brazilian biodiversity. It includes a large variety of classes of compounds and structural types of secondary metabolites of plants, fungi, insects, marine organisms, and bacteria. So far the chemical diversity and complexity of NuBBEDB have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBEDB. As part of the characterization, NuBBEDB was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBEDB is diverse in terms of structural fingerprints, distribution of chemical scaffolds, and molecular properties. In addition, the results of the visualization of chemical space support quantitatively that NUBBEDB is a promising source of molecules for drug discovery and medicinal chemistry.


1  School of Chemistry, Department of Pharmacy, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, Mexico

2  Nucleus of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, Sao Paulo State University – UNESP, 14800-060 Araraquara, Sao Paulo, Brazil

3  Laboratório de Química Medicinal e Computacional (LQMC), Centro de Pesquisa e Inovação em Biodiversidade e Fármacos, Institute of Physics of Sao Carlos, University of Sao Paulo – USP, 13563-120 Sao Carlos, Sao Paulo, Brazil


Link para o artigo:

https://pubs.acs.org/doi/10.1021/acs.jcim.8b00619

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