| Full text | |
| Author(s): |
João Victor Silva-Silva
[1]
;
André O. Feitosa
[2]
;
Thiago Henrique Doring
;
Luciano A. Watanabe
[4]
;
José Edson S. Siqueira
[5]
;
Adriano D. Andricopulo
[6]
;
Patrícia S. B. Marinho
[7]
;
Andrey Moacir R. Marinho
[8]
Total Authors: 8
|
| Affiliation: | [1] Instituto de Física de São Carlos. Laboratório de Química Medicinal e Computacional - Brasil
[2] Universidade Federal do Pará. Programa de Pós-Graduação em Química - Brasil
[4] Universidade Federal do Pará. Programa de Pós-Graduação em Química - Brasil
[5] Universidade Federal do Pará. Programa de Pós-Graduação em Química - Brasil
[6] Instituto de Física de São Carlos. Laboratório de Química Medicinal e Computacional - Brasil
[7] Universidade Federal do Pará. Programa de Pós-Graduação em Química - Brasil
[8] Universidade Federal do Pará. Programa de Pós-Graduação em Química - Brasil
Total Affiliations: 8
|
| Document type: | Journal article |
| Source: | Journal of the Brazilian Chemical Society; v. 36, n. 6 2025-03-24. |
| Abstract | |
The search for antimicrobial compounds faces growing challenges due to resistance of bacteria to existing drugs. This study focuses on exploring Aspergillus sp. extracts from soil fungi as a valuable source of new lead compounds for drug discovery. Two aflavinine alkaloids isolated from mycelium methanolic extracts were tested against Escherichia coli, Pseudomonas aeruginosa, Bacillus subtilis, Staphylococcus aureus and Salmonella typhimurium bacteria. The compounds were docked with targets from the genus Bacillus to assess interactions, and global reactivity descriptors were calculated using density functional theory (DFT). The interactions of the compounds were assessed using molecular docking and dynamics simulations. Alkaloid 1, with an additional hydroxyl group, showed stronger inhibition of B. subtilis than the reference drugs, according to minimum inhibitory concentration (MIC) results. Energetic scores of 1 correlated with experimental results, indicating an electron-donor nature distinct from penicillin and tetracycline. Docking and dynamics studies showed that 1 had strong interactions with the active site of inosine-5’-monophosphate dehydrogenase (IMPDH). The results suggest that aflavinine alkaloids have potential as inhibitors of Gram-positive bacteria, suggesting possible antimicrobial mechanisms via interactions with IMPDH. (AU) | |
| FAPESP's process: | 13/07600-3 - CIBFar - Center for Innovation in Biodiversity and Drug Discovery |
| Grantee: | Glaucius Oliva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 23/00242-6 - Pharmacokinetic and Biological Properties Evaluation of Drug Candidates |
| Grantee: | João Victor da Silva e Silva |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |