In Vitro and in Silico Exploration of D-Mannose: A Natural Solution for Urinary Tract Infections

Urinary tract infections are a significant public health problem, generally caused by uropathogenic Escherichia coli (UPEC). The problem of antibiotic resistance has prompted researchers to seek natural alternatives, such as D-mannose, which inhibits the initial contact between bacteria and epithelial cells.The present work, the in vivo study, shows that D-mannose effectively treats urinary tract infections for around five days, with a dose of 0.01g, six times a day, every two hours. As an adverse effect, diarrhea was noted in R2♂ for 02 days.In silico, we studied the structure-activity relationship between FimH and Mannosidic derivatives. The various tools of Molecular Modeling are used to carry out this work and, more specifically, Molecular Docking. The study of molecular interactions in the solvent revealed that the methylated α-D-mannose derivative exhibits a lower interaction energy, indicating good efficiency. The binding site comprises the following amino acids: Phe1, Asp47, Asn46, Asp54, Asn135, Asp140, and Gln133. These amino acids interact with D-mannose hydroxyl groups, except for O5, via non-covalent hydrogen bonds. On the other hand, a simple modification in FimH significantly reduced binding. We conclude, therefore, that a simple change in the conformation of the protein or, by extension, the ligand can affect the whole system either by increasing its efficiency or decreasing its activity.