In silico screening of some phytochemicals for treating urinary tract infection (UTI) targeting fimH gene

Abstract

Introduction: UPEC (Uropathogenic Escherichia coli) strains were evaluated to know the prevalence rate of virulence genes, antimicrobial activities of Cd-L1, Ni-L1 and Cu-L1 transition metal complexes, in silico screening of selected phytochemicals and their molecular docking. Methods: 140 urine samples were collected to assess the virulence properties of fimH, gafD and bmaE genes by polymerase chain reaction (PCR). In vitro antibacterial screening activities of ligand, HL and complexes against UPEC bacterial strains was evaluated by inhibition zone method using well diffusion assay. The fimH was docked with the phytochemicals using software FlexX defining the active sites of amino acids and residues with radius showing 10Å were included. Results: Presence of urinary tract infection (UTI) infection in 124 (88%) samples of which 61.29% among females and 38.71% among males with overall incidence of UPEC were confirmed in 42 isolates (33.8%). PCR amplification of 16S rRNA gene revealed presence of adhesion genes with its highest prevalence in fimH gene (80.9%) while gafD and bmaE were reported to be negative. In vitro antibacterial activities of Cd-L1, Ni-L1 and Cu-L1 complexes and molecular docking performed by registered docking software FlexX revealed best scores over –20. Highest zone of diameter was observed to be 13 mm by Ni-L1- Complex and all the three complexes were reported as good antimicrobial compounds. Conclusion: Our findings hold efficient prospects in preventing and formulating new UTI strategies as significant epidemiological research tool in Silchar, India.