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

Autor(es)

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

Afiliação do(s) autor(es)

^[1] Univ Nacl Autonoma Mexico, Sch Chem, Dept Pharm, Ave Univ 3000, Mexico City 04510, DF - Mexico

^[2] Sao Paulo State Univ, UNESP, Dept Organ Chem, Inst Chem, Nuclei Bioassays Biosynth & Ecophysiol Nat Prod, BR-14800060 Araraquara, SP - Brazil

^[3] Univ Sao Paulo, Inst Phys Sao Carlos, Ctr Pesquisa & Inovacao Biodiversidade & Farmacos, LQMC, BR-13563120 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF CHEMICAL INFORMATION AND MODELING; v. 59, n. 1, p. 74-85, JAN 2019.
• Citações Web of Science: 7

Resumo

NuBBE(DB) 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 NuBBE(DB) have not been characterized in a systematic and detailed manner. Herein, we report a comprehensive chemoinformatic analysis of the most current version of NuBBE(DB). As part of the characterization, NuBBE(DB) was compared with several databases of natural products in terms of structural diversity and complexity. Results of the analysis showed that NuBBE(DB) 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 NuBBE(DB) is a promising source of molecules for drug discovery and medicinal chemistry. (AU)

• Processo FAPESP: 14/50926-0 - INCT 2014: biodiversidade e produtos naturais
• Beneficiário: Vanderlan da Silva Bolzani
• Modalidade de apoio: Auxílio à Pesquisa - Programa BIOTA - Temático
• Processo FAPESP: 13/07600-3 - CIBFar - Centro de Inovação em Biodiversidade e Fármacos
• Beneficiário: Glaucius Oliva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs