ArticleScientific reports2025
A combined in silico and MD simulation approach to discover novel LpxC inhibitors targeting multiple drug resistant Pseudomonas aeruginosa.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- GNPS-assisted identification of bioactive constituents fromRSC advances · 2026Article
- Integrated in silico and in vitro assessment of Azadirachta indica leaf extract against multi-drug resistant Citrobacter koseri and Staphylococcus saprophyticus.Scientific reports · 2026Article
- Uncovering the bactericidal potential of extract and multi-targeting phytochemicals from Mirabilis longiflora L. leaves against multidrug-resistant Pseudomonas aeruginosa and Bacillus cereus.Scientific reports · 2026Article
- Molecular docking and dynamics reveal novel CDK6 inhibitors for targeted glioblastoma therapy.Scientific reports · 2026Article
- Identification of two terpenoids from Withania coagulans with predicted multitarget binding affinity: An in vitro and in silico study.PloS one · 2026Article
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Authors and funding
9 authors.
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Abstract
Pseudomonas aeruginosa (P. aeruginosa), a member of the ESKAPE family, is the major cause of infections leading to increased morbidity and mortality due to multidrug resistance (MDR). One of the main proteins involved in the Raetz pathway is LpxC, which plays a significant role in anti-microbial resistance (AMR). Our study aimed to identify a novel compound to combat MDR due to the LpxC protein. It involved in silico methods comprising molecular docking, simulations, ADMET profiling, and DFT calculations. First, an ADMET and bioactivity evaluation of the 25 top-hit compounds retrieved from ligand-based virtual screening was performed, followed by molecular docking. The results revealed compound P-2 as the lead compound, which was further subjected to DFT analysis and molecular dynamics (MD) simulations. With these analyses, our in silico study identified P-2, 3-[(dimethylamino)methyl]-N-[(2 S)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide as a potential lead compound that may behave as a very potent inhibitor of LpxC for the development of targeted therapies against MDR P. aeruginosa.
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