Targeting Uropathogenic Escherichia coli, a Virulent Stains of Urinary Tract Infection: In silico Study of Aloe Barbadensis Miller Phytoconstituents

Abstract

The most frequent pathogen linked to the development of UTIs is Uropathogenic Escherichia coli (UPEC). Thus, inhibiting the UPEC protein target (PDB ID 8BVD) would be a viable treatment approach. This study used molecular docking and dynamics to investigate Aloe barbadensis miller antibacterial activity against UPEC bacteria. The Phytoconstituents of Aloe barbadensis miller such as aloe-emodin, cholic acid, and flavonol were downloaded from the PubChem database with nitrofurantoin as a control drug and investigated against the target molecule. Some potential parameters such as docking scores, absorption, distribution, metabolism, excretion, toxicity (ADMET), oral bioavailability, root mean square deviation (RMSD), root mean square fluctuation (RMSF), hydrogen bonding, radius of gyration, and total energy of the system were examined. According to the docking score results, all ligands showed excellent candidacy as an inhibitor of the 8BVD molecule. The score order was aloe-emodin (-6.6 kcal/mol), cholic acid (-6.8 kcal/mol), flavonol (-6.8 kcal/mol) and nitrofurantoin (-6.1 kcal/mol). Every ligand seemed to possess favorable drug-likeness characteristics and oral bioavailability. Molecular dynamics investigation showed that every ligand demonstrated a strong candidate for an inhibitor in its vicinity of 20 ns. Contrary to cholic acid, which appears to be more stable, aloe-emodin and flavonol showed comparatively high fluctuations. The results of this study imply that the chosen Phytoconstituents may be employed as 8BVD protein inhibitors to combat urinary tract infections. Nevertheless, the room is still available for more research to validate the particular mechanism of UTI treatment through clinical and experimental methods.