Novel Trypanocidal Thiophen-Chalcone Cruzain Inhibitors: Structure- and Ligand-Based Studies

Oliveira, Aldo Sena de; Valli, Marília; Ferreira, Leonardo L. G.; Souza, Júlia Medeiros; Krogh, Renata; Meier, Lidiane; Abreu, Heitor R; Voltolini, Bruna G; Llanes, Luana C.; Nunes, Ricardo José; Braga, Antônio L.; Andricopulo, Adriano D.

doi:10.4155/fmc-2022-0013

Cited by 8 publications

(4 citation statements)

References 32 publications

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“…The calculations of quantum studies (DFT) were performed to estimate all energy values of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and gap (LUMO-HOMO) were performed on Gaussian v.09 program package (Gaussian, Inc., Wallingford, CT, USA) with B3LYP level and 6–311++G(d, p) basis sets [ 46 ].…”

Section: Methodsmentioning

confidence: 99%

Phomoxanthone A, Compound of Endophytic Fungi Paecilomyces sp. and Its Potential Antimicrobial and Antiparasitic

et al. 2022

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The present work reports the isolation and biological evaluation of three dimeric xanthones from Paecilomyces sp. EJC01.1 isolated as endophytic from Schnella splendens, a typical plant of the Amazon. The compounds phomoxanthone A (1), phomoxanthone B (2) and dicerandrol B (3) were isolated by chromatographic procedures and identified by spectroscopic methods of 1D and 2D NMR and MS. The extracts and compound 1 showed antimicrobial activities against Bacillus subtilis, Escherichia coli, Staphylococcus aureus, Salmonella typhimurium and Pseudomonas aeruginosa. The compound phomoxanthone A (1) showed greater inhibitory activity against B. subtilis (MIC of 7.81 µg mL−1); in addition, it also pronounced inhibitory effect against promastigote forms of Leishmania amazonensis (IC50 of 16.38 ± 1.079 µg mL−1) and epimastigote forms Trypanosoma cruzi (IC50 of 28.61 ± 1.071 µg mL−1). To provide more information about the antibacterial activity of compound 1, an unprecedented molecular docking study was performed using S-ribosyl-homocysteine lyase (LuxS) (PDB ID 2FQO), which showed a possible interaction of phomoxanthone A with two of the residues (His58 and Cys126) that are fundamental for the catalysis mechanism in B. subtilis, which may be associated with the higher activity, when compared to other bacteria, observed in experimental studies. Additionally, quantum studies (DFT) were performed, for which a low gap value (5.982 eV) was observed, which corroborates the reactivity of phomoxanthone A. Thus, phomoxanthone A can be a good agent against pathogenic bacteria.

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Section: Methodsmentioning

confidence: 99%

Phomoxanthone A, Compound of Endophytic Fungi Paecilomyces sp. and Its Potential Antimicrobial and Antiparasitic

et al. 2022

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“…Currently, more than 54,000 substances are described with information on chemical, biological, and pharmacology data that can be explored in order to analyze their medicinal chemistry potential. Recent work on target predictions for compounds in the NuBBE DB led to the identification of chalcones with potential application for the treatment of Chagas disease [79].…”

Section: Importance Of Natural Products In Drug Discoverymentioning

confidence: 99%

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

et al. 2022

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We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City, June 15–17, 2022. Fifteen lectures were presented during a virtual public event with speakers from industry, academia, and non-for-profit organizations. Twelve hundred and ninety students and academics from more than 60 countries. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox (absorption, distribution, metabolism, excretion and toxicity) property predictions, organic chemistry, peptides, and antibiotic resistance were discussed. The program along with the recordings of all sessions are freely available at https://www.difacquim.com/english/events/2022-colloquium/.

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“…In recent work, target predictions for compounds in the NuBBE DB led to the identification of chalcones with potential application for the treatment of Chagas disease [67].…”

Section: Importance Of Natural Products In Drug Discoverymentioning

confidence: 99%

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

Bajorath

Chávez-Hernández

Duran‐Frigola³

et al. 2022

Preprint

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We report the main conclusions of the first Chemoinformatics and Artificial Intelligence Colloquium, Mexico City (virtual), June 15-17, 2022. Fifteen lectures were presented during a virtual and public event with speakers from industry, academia, and non-for-profit organizations. 1,290 participants, including students and academics from more than 60 countries, had registered. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox (Absorption, Distribution, Metabolism, Excretion and Toxicity) property predictions, organic chemistry and peptides, and antibiotic resistance were discussed. The program, along with the recordings of all sessions, is freely available at https://www.difacquim.com/english/events/2022-colloquium/

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Novel Trypanocidal Thiophen-Chalcone Cruzain Inhibitors: Structure- and Ligand-Based Studies

Cited by 8 publications

References 32 publications

Phomoxanthone A, Compound of Endophytic Fungi Paecilomyces sp. and Its Potential Antimicrobial and Antiparasitic

Phomoxanthone A, Compound of Endophytic Fungi Paecilomyces sp. and Its Potential Antimicrobial and Antiparasitic

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Chemoinformatics and Artificial Intelligence Colloquium: Progress and Challenges to Develop Bioactive Compounds

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