Review on Compounds Isolated from Eriocaulaceae Family and Evaluation of Biological Activities by Machine Learning

Molecules. 2022 Oct 24;27(21):7186. doi: 10.3390/molecules27217186.

Abstract

Eriocaulaceae is a pantropical family whose main center of biodiversity is in Brazil. In general, the family has about 1200 species, in which phytochemical and biological studies have shown a variety of structures and activities. The aim of this research is to compile the compounds isolated in the Eriocaulaceae family and carry out a computational study on their biological targets. The bibliographic research was carried out on six databases. Tables were built and organized according to the chemical class. In addition, a summary of the methods of isolating the compounds was also made. In the computational study were used ChEMBL platform, DRAGON 7.0, and the KNIME 4.4.0 software. Two hundred and twenty-two different compounds have been isolated in sixty-eight species, divided mainly into flavonoids and naphthopyranones, and minor compounds. The ligand-based virtual screening found promising molecules and molecules with multitarget potential, such as xanthones 194, 196, 200 and saponin 202, with xanthone 194 as the most promising. Several compounds with biological activities were isolated in the family, but the chemical profiles of many species are still unknown. The selected structures are a starting point for further studies to develop new antiparasitic and antiviral compounds based on natural products.

Keywords: Eriocaulaceae; flavonoids; ligand-based virtual screening; multitarget potential; naphthopyranones; xanthones.

Publication types

  • Review

MeSH terms

  • Eriocaulaceae* / chemistry
  • Flavonoids / chemistry
  • Machine Learning
  • Phytochemicals / pharmacology
  • Plant Extracts / chemistry
  • Plant Extracts / pharmacology

Substances

  • Flavonoids
  • Phytochemicals
  • Plant Extracts

Grants and funding

This research was funded by Conselho Nacional de Desenvolvimento Científico e Tecnológico—CNPq, grant number 140164/2020-0, Coordenação de Aperfeiçoamento de Pessoal de Nível Superior—CAPES, grant number 001, Fundação de Amparo à Pesquisa e Inovação do Espírito Santo—FAPES and Universidade Federal do Espírito Santo—UFES.