Exploring the chemical composition, in vitro and in silico study of the anticandidal properties of annonaceae species essential oils from the Amazon

CAPES ; PAPQ/PROPESP—Universidade Federal do Para.Universidade Federal do Pará. Programa de Pós-Graduação em Química. Belém, PA, Brazil.Museu Paraense Emílio Goeldi. Coordenação de Botânica. Laboratório Adolpho Ducke. Belém, PA, Brazil / Universidade Federal Rural da Amazônia. Programa de Pós-Graduação em Ciências Biológicas—Botânica Tropical. Belém, PA, Brazil / Museu Paraense Emílio Goeldi. Belém, PA, Brazil.Universidade Federal do Pará. Institute of Biological Sciences. Laboratory of Functional and Structural Biology. Belém, PA, Brazil.Universidade Federal do Pará. Institute of Biological Sciences. Laboratory of Functional and Structural Biology. Belém, PA, Brazil.Museu Paraense Emílio Goeldi. Coordenação de Botânica. Laboratório Adolpho Ducke. Belém, PA, Brazil.Museu Paraense Emílio Goeldi. Coordenação de Botânica. Laboratório Adolpho Ducke. Belém, PA, Brazil.Universidade Federal do Pará. Programa de Pós-Graduação em Química. Belém, PA, Brazil.Universidade Federal do Pará. Programa de Pós-Graduação em Química. Belém, PA, Brazil / Museu Paraense Emílio Goeldi. Coordenação de Botânica. Laboratório Adolpho Ducke. Belém, PA, Brazil.Ministério da Saúde. Secretaria de Vigilância em Saúde e Ambiente. Instituto Evandro Chagas. Laboratório de Micologia. Ananindeua, PA, Brasil.Chemical composition of the essential oils (EOs) from the leaves of five Annonaceae species found in the amazon region was analyzed by Gas chromatography coupled to mass spectrometry. The antifungal activity of theses EOs was tested against Candida albicans, Candida auris, Candida famata, Candida krusei and Candida tropicalis. In addition, an in silico study of the molecular interactions was performed using molecular modeling approaches. Spathulenol (29.88%), α-pinene (15.73%), germacra-4(15),5,10(14)-trien-1-α-ol (6.65%), and caryophylene oxide (6.28%) where the major constitents from the EO of Anaxagorea dolichocarpa. The EO of Duguetia echinophora was characterized by β-phellanderene (24.55%), cryptone (12.43%), spathulenol (12.30%), and sabinene (7.54%). The major compounds of the EO of Guatteria scandens where β-pinene (46.71%), α-pinene (9.14%), bicyclogermacrene (9.33%), and E-caryophyllene (8.98%). The EO of Xylopia frutescens was characterized by α-pinene (40.12%) and β-pinene (36.46%). Spathulenol (13.8%), allo-aromadendrene epoxide (8.99%), thujopsan-2-α-ol (7.74%), and muurola-4,10(14)-dien-1-β-ol (7.14%) were the main chemical constituents reported in Xylopia emarginata EO. All EOs were active against the strains tested and the lowest inhibitory concentrations were observed for the EOs of D. echinophora, X. emarginata, and X. frutescens against C. famata the Minimum Inhibitory Concentration values of 0.07, 0.019 and 0.62 μL.mL-1, respectively. The fungicidal action was based on results of minimum fungicidal concentration and showed that the EOs showed fungicide activity against C. tropicalis (2.5 μL.mL-1), C. krusei (2.5 μL.mL-1) and C. auris (5 μL.mL-1), respectively. The computer simulation results indicated that the major compounds of the EOs can interact with molecular targets of Candida spp