Virtual Screening of Secondary Metabolites of the Family Velloziaceae J. Agardh with Potential Antimicrobial Activity
AUTOR(ES)
Pinheiro, Anderson A. V.; Barros, Renata P. C.; Assis, Edileuza B. de; Maia, Mayara S.; Araújo, Diego I. A. F. de; Sales, Kaio A.; Scotti, Luciana; Tavares, Josean F.; Scotti, Marcus T.; Silva, Marcelo S. da
FONTE
J. Braz. Chem. Soc.
DATA DE PUBLICAÇÃO
2020-10
RESUMO
The objective of this work was to carry out a bibliographic survey of secondary metabolites isolated from the Velloziaceae family, creating a bank of compounds. After the bank was created, four prediction models for potentially active compounds against pathogenic microorganisms (Candida albicans, Escherichia coli, Pseudomonas aeruginosa and Salmonella sp.) were obtained trying to identify which metabolites would be more active against the strains. Four sets of compounds with known activity for microorganisms were selected for the construction of predictive models from the CHEMBL database. Another bank with 163 unique molecules isolated from the Velloziaceae family was built. The Volsurf+ v.1.0.7 software obtained the molecular descriptors and Knime 3.5 generated the in silico model. The performances of the internal and external tests were also analyzed. The study contributed through the virtual screening of a bank of metabolites to select several compounds with potential antimicrobial activity, highlighting the biflavonoid amentoflavone which showed potential activity against the four strains.
Documentos Relacionados
- In vitro evaluation of the antimicrobial activity of lichen metabolites as potential preservatives.
- Purificação e caracterização parcial de uma toxina protéica presente na alga Vidalia obtusiloba (Mertens ex C. Agardh) J. Agardh.
- Distribution and evolution of secondary metabolites in Eriocaulaceae, Lythraceae and Velloziaceae from "campos rupestres"
- Atividades antinociceptiva e antiinflamatÃria dos polissacarÃdeos sulfatados da alga marinha vermelha Gracilaria cornea J. Agardh
- Study on biofiltration capacity and kinetics of nutrient uptake by Gracilaria cervicornis (Turner) J. Agardh (Rhodophyta, Gracilariaceae)