Virtual Screening and ADMET Prediction to Uncover the Potency of Flavonoids from Genus <i>Erythrina</i> as Antibacterial Agent through Inhibition of Bacterial ATPase DNA Gyrase B

The emergence of antimicrobial resistance due to the widespread and inappropriate use of antibiotics has now become the global health challenge. Flavonoids have long been reported to be a potent antimicrobial agent against a wide range of pathogenic microorganisms in vitro. Therefore, new antibiotic...

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Bibliographic Details
Main Authors: Abd. Wahid Rizaldi Akili, Ari Hardianto, Jalifah Latip, Afri Permana, Tati Herlina
Format: Article
Language:English
Published: MDPI AG 2023-12-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/28/24/8010
Description
Summary:The emergence of antimicrobial resistance due to the widespread and inappropriate use of antibiotics has now become the global health challenge. Flavonoids have long been reported to be a potent antimicrobial agent against a wide range of pathogenic microorganisms in vitro. Therefore, new antibiotics development based on flavonoid structures could be a potential strategy to fight against antibiotic-resistant infections. This research aims to screen the potency of flavonoids of the genus Erythrina as an inhibitor of bacterial ATPase DNA gyrase B. From the 378 flavonoids being screened, 49 flavonoids show potential as an inhibitor of ATPase DNA gyrase B due to their lower binding affinity compared to the inhibitor and ATP. Further screening for their toxicity, we identified 6 flavonoids from these 49 flavonoids, which are predicted to have low toxicity. Among these flavonoids, erystagallin B (<b>334</b>) is predicted to have the best pharmacokinetic properties, and therefore, could be further developed as new antibacterial agent.
ISSN:1420-3049