Data/hora: 25/06/2024 13:35:50

Biblioteca(s): 	Embrapa Amazônia Oriental.	
Data corrente: 	30/11/2023	
Data da última atualização: 	30/11/2023	
Autoria: 	CRUZ, J. N.; SILVA, S. G.; PEREIRA, D. S.; SOUZA FILHO, A. P. da S.; OLIVEIRA, M. S. de; LIMA, R. R.; ANDRADE, E. H. de A.	
Afiliação: 	JORDDY NEVES CRUZ, UNIVERSIDADE FEDERAL DO PARÁ; SEBASTIÃO GOMES SILVA, MUSEU PARAENSE EMÍLIO GOELDI; DANIEL SANTIAGO PEREIRA, CPATU; ANTONIO PEDRO DA SILVA SOUZA FILHO, CPATU; MOZANIEL SANTANA DE OLIVEIRA, MUSEU PARAENSE EMÍLIO GOELDI; RAFAEL RODRIGUES LIMA, UNIVERSIDADE FEDERAL DO PARÁ; ELOISA HELENA DE AGUIAR ANDRADE, MUSEU PARAENSE EMÍLIO GOELDI.	
Título: 	In silico evaluation of the antimicrobial activity of thymol—major compounds in the essential oil of Lippia thymoides Mart. & Schauer (Verbenaceae).	
Ano de publicação: 	2022	
Fonte/Imprenta: 	Molecules, v. 27, n. 15, 4768, 2022.	
DOI: 	https://doi.org/10.3390/molecules27154768	
Idioma: 	Inglês	
Conteúdo: 	In this paper, we evaluated the drug-receptor interactions responsible for the antimicrobial activity of thymol, the major compound present in the essential oil (EO) of Lippia thymoides (L. thymoides) Mart. & Schauer (Verbenaceae). It was previously reported that this EO exhibits antimicrobial activity against Candida albicans (C. albicans), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). Therefore, we used molecular docking, molecular dynamics simulations, and free energy calculations to investigate the interaction of thymol with pharmacological receptors of interest to combat these pathogens. We found that thymol interacted favorably with the active sites of the microorganisms’ molecular targets. MolDock Score results for systems formed with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli) were −77.85, −67.53, and −60.88, respectively. Throughout the duration of the MD simulations, thymol continued interacting with the binding pocket of the molecular target of each microorganism. The van der Waals (ΔEvdW = −24.88, −26.44, −21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔEele = −3.94, −11.07, −12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔGNP = −3.37, −3.25, −2.93 kcal/mol, respectively) were mainly responsible for the formation of complexes with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli).	
Palavras-Chave: 	Atividade biológica; Biological activity; Interaction mechanism; Lippia thymoides; Mecanismo de interação; Modelagem molecular; Molecular modeling; Natural products; Produtos naturais; Timol.	
Thesagro: 	Óleo.	
Thesaurus Nal: 	Thymol.	
Categoria do assunto: 	--	
Registro original: 	Embrapa Amazônia Oriental (CPATU)	
Exemplares: 	CPATU - (59154-1) - UPC - AP - DD -  -  -  - DIS