Discovery of novel DdlA inhibitors in multidrug-resistant Pseudomonas aeruginosa using virtual screening, molecular docking, and dynamics simulations

Discovery of novel DdlA inhibitors in multidrug-resistant Pseudomonas aeruginosa using virtual screening, molecular docking, and dynamics simulations

Abstract Pseudomonas aeruginosa is a gram-negative, opportunistic pathogen that represents a serious risk factor in healthcare services due to its natural resistance mechanisms and the increasing prevalence of multi-drug resistant strains. This study utilized in silico computational approaches to id...

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Bibliographic Details
Main Authors: Fahad M. Aldakheel, Shatha A. Alduraywish
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
Pseudomonas aeruginosa
d-alanine–d-alanine ligase A (DdlA)
d-cycloserine
Peptidoglycan biosynthesis pathway
Medicinal fungi secondary metabolites and therapeutics (MeFSAT)
Molecular modeling
Online Access:https://doi.org/10.1038/s41598-025-97698-6
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https://doi.org/10.1038/s41598-025-97698-6

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