Skip to content

Computational Identification of Potential Inhibitors Targeting the YjfP Catalytic Triad in Klebsiella Pneumoniae Through Virtual Screening, Docking, and Molecular Dynamics Simulation

Aug 2026 · Journal of Pharmaceutical Innovation · Vol 22 · 0 citations · 48 references

TL;DR

Findings identify Sparsomycin, Genistein-7-O-glucuronide, and Curculigoside-G as promising inhibitors targeting the YjfP catalytic triad.

View source

Similar papers

Sep 2026

In silico identification of flavonoid inhibitors targeting cholera toxin from Vibrio cholerae: Molecular docking, ADMET profiling, and molecular dynamics simulation.

Findings show that kaempferol is a viable lead compound for cholera toxin suppression and serve as the foundation for future antitoxin medication development and experimental validation.

H. M. Zohaib, Madiha Saqlain, I. Tabassum et al. · 0 citations
Open access Jul 2026

Unraveling Novel Prospective Inhibitors of Streptococcus pneumoniae Chorismate Synthase by Pharmacophore Screening, Docking Analysis and Molecular Dynamics Simulation Studies

Lead natural compounds are suggested as promising candidates for further investigation as potential inhibitors for the treatment of pneumonia, offering a novel strategy to combat this resilient pathogen.

D. Anusha, S. Bhattacharjee, Gummuluri Meher Unnati et al. · 0 citations
Open access Sep 2026

An integrative computational and experimental evaluation of natural compounds with potential to target LuxS in Klebsiella pneumoniae

Findings identify resveratrol as a promising anti-virulence candidate and highlight the utility of integrative computational and experimental strategies for the identification of compounds targeting quorum sensing and biofilm formation inhibition in multidrug-resistant pathogens.

Mashego Jackson Mamosebo, Suheena Ayrga, S. Madhi et al. · 0 citations
Open access Jul 2026

Underexplored Ligand‐Binding Features of FabI From Staphylococcus aureus and Escherichia coli: A Comparative Pharmacophoric Modeling and Surface Mapping Approach

The rapid spread of antimicrobial resistance, particularly among pathogens such as Staphylococcus aureus and Escherichia coli, highlights the urgent need for novel antibacterial agents with new mechanisms of action. The bacterial enoyl‐acyl carrier protein reductase (FabI), an essential enzyme in fatty acid biosynthesi...

P. T. T. F. Leite, Lucas H S Ocarino, G. Veríssimo et al. · 0 citations
Sep 2026

Mechanistic insights into Mfd inhibition by pharmacophore-guided ligands using molecular and steered molecular dynamics simulations.

Computational evidence is provided supporting a proposed mechanism linking this effect to inhibition of Mfd-mediated DNA repair and demonstrates how pharmacophore-guided computational approaches can provide a computational framework for identifying potential ATP-competitive Mfd inhibitors against antimicrobial resistan...

Varshini Dayanand Kore, Abhishek Lakhera, Arpita Robel Khamle et al. · 0 citations

We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.