Jailan S. Sousa

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Rubens Santos Barreto

Universidade Estadual de Feira de Santana

Bruno Andrade

Southwest Bahia State University

Rosane Moura Aguiar

Universidade do Estado da Bahia

Wagner Rodrigues de Assis Soares

Southwest Bahia State University

Fabrício Santos Barbosa

Southwest Bahia State University

José Floriano Barêa Pastore

Universidade Federal de Santa Catarina

Diego Mota da Costa

Universidade Estadual de Feira de Santana

Rejane Pereira Neves

Universidade Federal de Pernambuco

Débora da Silva

Instituto de Estudos do Mar Almirante Paulo Moreira

Maria Daniela Silva Buonafina

Universidade Federal de Pernambuco

Cooperative Institutions

Southwest Bahia State University

Universidade do Estado da Bahia

Universidade Estadual de Feira de Santana

Universidade Federal da Bahia

Universidade Estadual de Santa Cruz

Universidade Federal de Pernambuco

Universidade de Pernambuco

Natura (Brazil)

Universidade Federal de Minas Gerais

Universidade Federal de Santa Catarina

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In vitro and in silico Antifungal Activity of Metabolites from Bredemeyera brevifolia (Benth.) Klotzsch ex A.W. Benn.

Journal of the Brazilian Chemical Society (2024)

Rubens Santos Barreto Diego Mota da Costa Jailan S. Sousa Vilisaimon da Silva de Jesus Agnaldo Plácido da Silva

Bredemeyera Willd. is a genus of the Polygalaceae family, occurring in Brazil. This research aims to evaluate the phytochemical and antifungal potential, in vitro and in silico, of Bredemeyera brevifolia extracts. The identification of fatty acids by gas chromatography-mass spectrometry and their quantification by gas chromatography-flame ionization detector showed that palmitic (36.55 mg g-1), margaric (3.66 mg g-1), linolelaidic (108.82 mg g-1), oleic (7.86 mg g-1), stearic (41.11 mg g-1), dihomo-γ-linolenic (85.48 mg g-1), and arachidic (209.00 mg g-1) acids are present in the hexane extract. From the chloroform extract, 1-hydroxy-3,7-dimethoxyxanthone was isolated and identified. The minimum inhibitory concentration assay with methanolic extract demonstrated antifungal activity against species of the genus Candida, Sporothrix, and Trichophyton for up to 96 h, with values ranging from 64-1024 μg mL-1. The in silico study with the chemical compounds of this species showed fungal inhibition potential of sterol14-α-demethylase, highlighting 1-hydroxy-3,7-dimethoxyxanthone, which presented an affinity energy of -8.8 kcal mol-1, greater than that observed for fluconazole (-8.3 kcal mol-1). The fatty acids interacted with the active site of the enzyme but presented energies ≥ -7.4 kcal mol-1. Compounds isolated from this species have pharmacokinetic potential for the development of pharmaceutical formulations.

10.21577/0103-5053.20240158

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Chemical Composition and Larvicidal Activity of Essential Oil Extracted from Anemia tomentosa (SAV.) Sw: Study Conducted in vitro and in silico

Journal of the Brazilian Chemical Society (2024)

Vilisaimon de Jesus Juliana Lago Leite Jailan S. Sousa Fabrício Santos Barbosa Djalma Menezes de Oliveira

The essential oil extracted from Anemia tomentosa (EOAT) has shown larvicidal potential against Aedes aegypti, based on methods in vitro and in silico. Chromatographic and spectrometric techniques (gas chromatography-mass spectrometry (CG-MS), gas chromatography-flame ionization detector (GC-FID)), as well as mono and bidimensional nuclear magnetic resonance spectroscopy (NMR) were used to assess 10 essential oil components. Chemical composition of essential oil comprised 87.51% sesquiterpenes, with emphasis on presilphiperfolan-1-ol (42.13%) and silphiperfol-5-ene (19.47%). Larvicidal assay conducted in vitro with EOAT has evidenced potential cytotoxic activity up to 48 h exposure to it; mortality rate observed for A. aegypti larvae exposed to essential oil reached 100%. Study conducted in silico with chemical compounds deriving from the herein investigated plant species has evidenced its potential to inhibit acetylcholinesterase in A. aegypti. Activity of triquinane sesquiterpenes ranging from -6.8 to -8.2 kcal mol-1 stood out in comparison to that of temephos (-7.5 kcal mol-1). Chemical compounds identified in the investigated essential oil presented low human and environmental toxicity, as observed in absorption, distribution, metabolism and excretion, and toxicity (ADMETox) predictions.

10.21577/0103-5053.20240127

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