In Silico Interactions of the Components from the Schinus terebinthifolius Extract with Human Tyrosinase

Autor(es)

Bezerra, Julia N. ; Spadeto, Joao Paulo M. ; Dare, Joyce K. ; Almeida, Wanda Pereira ; Freitas, Matheus P. ; Cormanich, Rodrigo A.

• Tipo de documento: Artigo Científico
• Fonte: CHEMPLUSCHEM; v. 87, n. 8, p. 12-pg., 2022-08-01.

Resumo

The anti-tyrosinase activity of the leaf extract of Schinus terebinthifolius, also known as Brazilian peppertree, was evaluated using multiple in silico approaches, such as molecular homology, molecular docking, MM-GBSA, molecular dynamics, MM-PBSA, QSAR, and skin permeability predictions. With these computational tools, the compounds that downregulate tyrosinase enzyme activity could be evaluated, and more potent molecules could be identified. The results indicated that various compounds, especially luteolin, are accountable for the anti-tyrosinase activity of S. terebinthifolius. For cosmetic application, further studies with luteolin are especially recommended, for having presented a good performance both in theoretical inhibition (30.92 kJ mol(-1)) and skin permeability (LogKp=-6.62 cm(-1)). (AU)

• Processo FAPESP: 20/06536-3 - Análise de substratos reativos da Fluorinase
• Beneficiário: João Paulo Menezes Spadeto
• Modalidade de apoio: Bolsas no Brasil - Mestrado
• Processo FAPESP: 18/03910-1 - Estudos físico-químicos de compostos orgânicos fluorados: abordagens experimental e teórica
• Beneficiário: Rodrigo Antonio Cormanich
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores