Handayani, Dian and Aminah, Ibtisamatul and Putra, Purnawan Pontana and Putra, Andani Eka and Arbain, Dayar and Satriawan, Herland and Efdi, Mai and Celik, Ismail and Tallei, Trina Ekawati (2023) The depsidones from marine sponge-derived fungus Aspergillus unguis IB151 as an anti-MRSA agent: Molecular docking, pharmacokinetics analysis, and molecular dynamic simulation studies. Saudi Pharmaceutical Journal, 31 (9). ISSN 1319-0164, DOI https://doi.org/10.1016/j.jsps.2023.101744.
Full text not available from this repository.Abstract
Methicillin-resistant Staphylococcus aureus (MRSA) is an emerging nosocomial pathogen among hospital-ized patients, with high morbidity and mortality rates. The discovery of a novel antibacterial is urgently needed to address this resistance problem. The present study aims to explore the antibacterial potential of three depsidone compounds: 2-clorounguinol (1), unguinol (2), and nidulin (3), isolated from the mar-ine sponge-derived fungus Aspergillus unguis IB1, both in vitro and in silico. The antibacterial activity of all compounds was evaluated by calculating the Minimum inhibitory concentration (MIC) and Minimum bactericidal concentration (MBC) against MRSA using agar diffusion and total plate count methods, respectively. Bacterial cell morphology changes were studied for the first time using scanning electron microscopy (SEM). Molecular docking, pharmacokinetics analysis, and molecular dynamics simulation were performed to determine possible protein-ligand interactions and the stability of the targeting penicillin-binding protein 2a (PBP2a) against 2-clorounguinol (1). The research findings indicated that compounds 1 to 3 exhibited MIC and MBC values of 2 lg/mL and 16 lg/mL against MRSA, respectively. MRSA cells displayed a distinct shape after the addition of the depsidone compound, as observed in SEM. According to the in silico study, 2-chlorounguinol exhibited the highest binding-free energy (BFE) with PBP2a (-6.7 kcal/mol). For comparison, (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl) benzoic acid inhibits PBP2a with a BFE less than-6.6 kcal/mol. Based on the Lipinski's rule of 5, depsidone compounds constitute a class of compounds with good pharmacokinetic properties, being easily absorbed and perme-able. These findings suggest that 2-chlorounguinol possesses potential antibacterial activity and could be developed as an antibiotic adjuvant to reduce antimicrobial resistance. & COPY; 2023 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
| Item Type: | Article |
|---|---|
| Funders: | BOPTN of Andalas University in Padang, Indonesia (T/ 1/ UN.16.17/PT.01.03/KO-RPBQ/2022) |
| Uncontrolled Keywords: | Depsidone; MIC; MBC; PBP2a; Molecular docking; Molecular dynamics simulations; Scanning electron microscopy (SEM) |
| Subjects: | R Medicine > RM Therapeutics. Pharmacology R Medicine > RS Pharmacy and materia medica S Agriculture > SH Aquaculture. Fisheries. Angling |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Institute of Ocean and Earth Sciences |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 20 Aug 2025 03:03 |
| Last Modified: | 20 Aug 2025 03:03 |
| URI: | http://eprints.um.edu.my/id/eprint/50678 |
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