RETRACTED: Investigating the potential therapeutic compounds of Equisetum ramosissimum Desf. against uropathogenic Escherichia coli through molecular docking, MD simulation, ADMET and toxicity predictions

Introduction Urinary tract infections (UTIs) are one of the most serious public health problems and preventive through plant-based products with the lead from traditional herbal practices. Methods The present study aimed to screen the drug potential of 28 phytocompounds from Equisetum ramosissimum Desf. (a common plant of mountain regions including Himalayas) against the six main protease enzymes (1F00, 1YLT, 1HQ0, 5HKQ, 5NWP and 4OR1) of the uropathogenic bacterial strain, Escherichia coli by molecular docking, molecular dynamics simulation, and absorption, distribution, metabolism, excretion and toxicity (ADMET) studies. Docking performances were done by molecular operating environment (MOE) software and the results showed that the compounds, kaempferol 3-O-sophoroside, carvacrol, methyl linoleate, terpinyl-acetate, and cuminaldehyde have high binding affinity and free energies of binding. Besides ADME, drug likeness, bioactivity score, and toxicity properties were investigated by top five compounds of docking results using the Lipinski, Veber and Ghose rules. Results According to the results obtained, the molecular dynamic simulation further revealed that kaempferol 3-O-sophoroside could make a stable complex with their respective protease 1F00 and 1HQ0 in the near-native physiological condition. Conclusion Findings from the molecular docking and molecular simulation studies suggest that kaempferol 3-O-sophoroside from E. ramosissimum possess potential inhibitory capacity against UTIs and could be further taken up as lead targets for drug discovery.