Your browser doesn't support javascript.
loading
Potential Implications of Vouacapan Compounds for Insecticidal Activity: An In Silico Study.
Ortiz-Zamora, Lisset; Ferreira, Jaderson V; de Oliveira, Nayana K S; de Molfetta, Fábio A; Hage-Melim, Lorane I S; Fernandes, Caio P; Oliveira, Anna E M F M.
Afiliación
  • Ortiz-Zamora L; Post-Graduate Program in Tropical Biodiversity, Amapá Federal University, Macapá, Amapá, Brazil.
  • Ferreira JV; Laboratory of Phytopharmaceutical Nanobiotechnology, Amapá Federal University, Macapá, Amapá, Brazil.
  • de Oliveira NKS; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil.
  • de Molfetta FA; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil.
  • Hage-Melim LIS; Laboratory of Molecular Modelling Institute of Exact and Natural Sciences, Federal University of Pará, Belém, Pará, Brazil.
  • Fernandes CP; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil.
  • Oliveira AEMFM; Post-Graduate Program in Pharmaceutical Sciences, Amapá Federal University, Macapá, Amapá, Brazil.
Recent Pat Biotechnol ; 16(2): 155-173, 2022.
Article en En | MEDLINE | ID: mdl-34994338
BACKGROUND: From the fruits and seeds of the species of Pterodon, it is possible to obtain two main products: essential oil and oleoresin. In oleoresin, numerous vouacapan compounds have been demonstrated to have biological potential, including insecticidal activity. OBJECTIVE: In silico studies were performed to identify potential candidates for natural insecticides among the vouacapans present in the genus Pterodon. MATERIALS AND METHODS: Molecular docking and molecular dynamics studies were performed to analyze the interaction of vouacapan compounds with acetylcholinesterase of Drosophila melanogaster. Pharmacokinetic parameters regarding physicochemical properties, plasma protein binding, and activity in the central nervous system were evaluated. The toxicological properties of the selected molecules were predicted using malathion as the reference compound. RESULTS: 6α,7ß-dimethoxivouacapan-17-ene (15) showed a high number of interactions and scores in molecular docking studies. These results suggested that this compound exhibits an inhibitory activity of the enzyme acetylcholinesterase. This compound showed the best results regarding physicochemical properties, besides presenting low cutaneous permeability values, suggesting null absorption. Molecular dynamics studies demonstrated few conformational changes in the structure of the complex formed by compound 4 and acetylcholinesterase enzyme throughout the simulation time. CONCLUSION: It was determined that compound 4 (vouacapan 6α,7ß,17ß,19-tetraol) could be an excellent candidate for usage as a natural insecticide.
Asunto(s)
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Insecticidas / Fabaceae Tipo de estudio: Prognostic_studies Límite: Animals Idioma: En Revista: Recent Pat Biotechnol Asunto de la revista: BIOTECNOLOGIA Año: 2022 Tipo del documento: Article País de afiliación: Brasil Pais de publicación: Emiratos Árabes Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Insecticidas / Fabaceae Tipo de estudio: Prognostic_studies Límite: Animals Idioma: En Revista: Recent Pat Biotechnol Asunto de la revista: BIOTECNOLOGIA Año: 2022 Tipo del documento: Article País de afiliación: Brasil Pais de publicación: Emiratos Árabes Unidos