In Silico Identification of Escherichia coli Curli Protein Phytochemical Inhibitors as Potential Antibiotic Drug Compounds for Urinary Tract Infection via Molecular Docking

Abstract

Urinary tract infections (UTIs) are among the most common illnesses impacting individuals and are usually caused by uropathogenic bacteria such as E. coli. The pursuit to address E. coli responsible for urinary tract infections has prompted numerous researchers to design antibiotic medications. This study’s aim was to identify the antibiotic potential of phytochemical compounds derived from medicinal plants by examining their molecular interactions and binding affinities with E. coli curli proteins, and to evaluate their structure–activity and structure–property relationships in relation to antibiotic effectiveness. This study utilized candidate selection and molecular docking through an in silico approach. Additionally, it employed PyRx and BIOVIA for molecular docking analysis and SwissADME for ADMET prediction. In this study, 12 potent phytochemical inhibitors were identified, where Kaempferol (-6.5 and -7.5), Flavonoids (-5.8 and -6.9), and Ladanein (-6.2 and -7.1) showed the greatest results as drug development prospects, as they expressed good binding affinity with E. coli O157:H7 and E. coli O69:H11, respectively, and with favorable ADME properties. The study findings suggest that these phytochemicals can be used as potential antibiotic drug inhibitors against E. coli curli protein CsgA. The study’s findings offer significant insights that are advantageous for progressing research on antibiotic medications.

Keywords

• escherichia coli
• curli protein
• molecular docking
• phytochemicals
• binding affinity
• antibiotic medications