Computational Identification of Potential Inhibitors Targeting the YjfP Catalytic Triad in Klebsiella Pneumoniae Through Virtual Screening, Docking, 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.· Computational biology and ch...· 0 citations
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.· Biophysica· 0 citations
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.· Archives of Microbiology· 0 citations
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.· ChemMedChem· 0 citations
In silico pharmacokinetics predict oral bioavailability, rule-of-five compliance, water solubility, and non-toxicity, highlighting Kuwanon D as a promising antibacterial lead.
S. E. Sharaf· Journal of Umm Al-Qura Unive...· 0 citations
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.· Journal of Biomolecular Stru...· 0 citations
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