Computational in Silico Modelling of Phytochemicals as a Potential Cure

Abstract

Urinary tract infection (UTI) is one of the most severe public health problems affecting both sexes but females are more susceptible due to the differences in urogenital and reproductive anatomy, physiology and lifestyle. Due to multi?drug resistant strains and high recurrence rate, UTI has become a major socioeconomic burden. It was found that microbial infections including Enterococcus faecalis, Escherichia coli, Pseudomonas aeruginosa and Proteus mirabilis species are the major causes of UTI with different signs and symptoms including painful urination or dysuria, haematuria, urinary urgency, burning micturition, frequent urination, nausea, and vomiting. Phytochemicals are effective to combat bacterial resistance with high efficacy, and easy availability with minimal or no side effects. For this reason, we present a docking?based screening using a quantum mechanical scoring of a library built from approved drugs and compounds that Curcumin, Anolignan B, Piperine, Carvacrol, Quercetin, Kaempferol, Citral, Allyl Isothiocyanate with Proteins with PDB id’s 2N50, 4C4V, 6H1X, 4UU4 could display antibacterial activity against UTI. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against UTI.