4.5 Article

Cheminformatic characterization of natural products from Panama

期刊

MOLECULAR DIVERSITY
卷 21, 期 4, 页码 779-789

出版社

SPRINGER
DOI: 10.1007/s11030-017-9781-4

关键词

Cheminformatics; Chemical space; Chemical diversity; Consensus diversity plots; Natural products; Structural similarity; Panamanian biodiversity

资金

  1. Faculty of Chemistry of the Univer sidad Nacional Autonoma de Mexico
  2. SENACYT of Panama
  3. Programa de Apoyo a la Investigacionn y el Posgrado (PAIP) [50009163]
  4. Facultad de Quimica, UNAM

向作者/读者索取更多资源

In this work, we discuss the characterization and diversity analysis of 354 natural products (NPs) from Panama, systematically analyzed for the first time. The in-house database was compared to NPs from Brazil, compounds from Traditional Chinese Medicine, natural and semisynthetic collections used in high-throughput screening, and compounds from ChEMBL. An analysis of the global diversity was conducted using molecular properties of pharmaceutical interest, three molecular fingerprints of different design, molecular scaffolds, and molecular complexity. The global diversity was visualized using consensus diversity plots that revealed that the secondary metabolites in the Panamanian flora have a large scaffold diversity as compared to other composite databases and also have several unique scaffolds. The large scaffold diversity is in agreement with the broad range of biological activities that this collection of NPs from Panama has shown. This study also provided further quantitative evidence of the large structural complexity of NPs. The results obtained in this study support that NPs from Panama are promising candidates to identify selective molecules and are suitable sources of compounds for virtual screening campaigns.

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