Investigating Aromadendrin Role as a Potential Inhibitor of Acyl-Homoserine Lactone Synthase through Molecular Docking and Dynamics DOI Creative Commons

Shoib Omari,

Abdul Musawer Bayan,

Zabihullah Adib Azizi

et al.

Afghanistan Journal of Basic Medical Science, Journal Year: 2025, Volume and Issue: 2(1), P. 44 - 56

Published: Jan. 17, 2025

Background: The widespread use of antibiotics to combat bacterial infections has led the alarming rise antibiotic resistance and development biofilms, both which exacerbate disease severity mortality rates. Biofilms, structured communities bacteria, rely heavily on quorum sensing (QS)—a communication system that bacteria regulate collective behavior. This process is mediated by chemical signaling molecules known as autoinducers. Interrupting production these molecules, specifically targeting key enzymes like acyl-homoserine lactone synthase (AHL synthase), could significantly boost effectiveness inhibit biofilm development. In this context, aromadendrin, a type flavanonol in flavonoid family, for its wide-ranging medicinal benefits, investigated capacity AHL activity. Methods: To evaluate interaction binding affinity aromadendrin with synthase, molecular docking techniques were performed using AutoDock 4.2.2 software. Molecular dynamics (MD) simulations employed utilizing AMBER99SB force field executed within GROMACS 2019.6 platform. study Ghalib Bioinformatics Center, Kabul. Afghianitan 2024. Results: results from MD demonstrated strong hydrogen bonding van der Waals interactions energy -6.78 (KCal/mol) between synthase. These highlight aromadendrin's potential promising inhibitor analog Conclusion: By impeding pathways, can potentially diminish formation enhance antibiotics' therapeutic impact, offering novel valuable approach addressing resilience.

Language: Английский

Investigating Aromadendrin Role as a Potential Inhibitor of Acyl-Homoserine Lactone Synthase through Molecular Docking and Dynamics DOI Creative Commons

Shoib Omari,

Abdul Musawer Bayan,

Zabihullah Adib Azizi

et al.

Afghanistan Journal of Basic Medical Science, Journal Year: 2025, Volume and Issue: 2(1), P. 44 - 56

Published: Jan. 17, 2025

Background: The widespread use of antibiotics to combat bacterial infections has led the alarming rise antibiotic resistance and development biofilms, both which exacerbate disease severity mortality rates. Biofilms, structured communities bacteria, rely heavily on quorum sensing (QS)—a communication system that bacteria regulate collective behavior. This process is mediated by chemical signaling molecules known as autoinducers. Interrupting production these molecules, specifically targeting key enzymes like acyl-homoserine lactone synthase (AHL synthase), could significantly boost effectiveness inhibit biofilm development. In this context, aromadendrin, a type flavanonol in flavonoid family, for its wide-ranging medicinal benefits, investigated capacity AHL activity. Methods: To evaluate interaction binding affinity aromadendrin with synthase, molecular docking techniques were performed using AutoDock 4.2.2 software. Molecular dynamics (MD) simulations employed utilizing AMBER99SB force field executed within GROMACS 2019.6 platform. study Ghalib Bioinformatics Center, Kabul. Afghianitan 2024. Results: results from MD demonstrated strong hydrogen bonding van der Waals interactions energy -6.78 (KCal/mol) between synthase. These highlight aromadendrin's potential promising inhibitor analog Conclusion: By impeding pathways, can potentially diminish formation enhance antibiotics' therapeutic impact, offering novel valuable approach addressing resilience.

Language: Английский

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