Title:Inhibition of Shiga Toxin 2 for E. coli O157 Control: An In-Silico Study on Natural and Synthetic Compounds
Volume: 33
Issue: 1
Author(s): Ashiq Ali*, Isra Noor, Maleeha Shaukat, Warda Waheed, Kaynaat Akbar, Ziyi Ji and Zhongjing Su*
Affiliation:
- Department of Histology and Embryology, Shantou University Medical College, Shantou, China
- Department of Histology and Embryology, Shantou University Medical College, Shantou, China
Keywords:
Molecular docking, inhibitors, Lipinski’s rules, Shiga toxin, hemolytic uremic syndrome (HUS), E. coli infections.
Abstract:
Introduction/Objectives: Escherichia coli strains are known to cause various
gastrointestinal disorders, with Shiga toxin 2, a potent cytotoxin, being a key virulence
factor contributing to disease severity. Targeting Shiga toxin 2 presents a promising approach
for therapeutic intervention in controlling E. coli O157 infections. This study
aims to explore natural and synthetic inhibitors as potential therapeutic agents against
Shiga toxin 2 through in-silico molecular docking and drug-likeness predictions.
Methods: An in-silico molecular docking study was conducted using AutoDock Vina
and Chimera to assess the binding affinity of various natural and synthetic inhibitors
against Shiga toxin 2. The selected inhibitors were evaluated for their drug-likeness
based on adsorption, distribution, metabolism, and excretion (ADME) properties, applying
Lipinski's rule of five and the Boiled-Egg technique to predict their suitability as potential
drugs in biological systems.
Results: During the screening process, luteolin, a natural flavonoid, exhibited the highest
binding affinity to Shiga toxin 2, with a notable negative binding energy of -8.7 kcal/-
mol, indicating strong interaction potential.
Conclusion: The findings suggest that luteolin holds promise as a lead molecule for further
development as a therapeutic agent against E. coli infections, warranting additional
studies to validate its efficacy and safety.
