Identification and Molecular Docking Studies of Bioactive Principles from Alphonsea madraspatana Bedd. against uropathogens.

The present study aims to determine the antimicrobial efficacy of Alphonsea madraspatana leaves extract against selected uropathogens Background:The plant Alphonsea madraspatana is an endangered species, reported to exhibit high antimicrobial activity due to the presence of phenolic compounds. Prevalence of high UTI infection and increased cases of bacterial resistance directed for alternative approach to meet the challenge of drug resistance.Our objective is to determine antimicrobial efficacy of Alphonsea madraspatana leaves extract against selected uropathogens and subsequent in-silico analysis to predict the underlying mechanism.Phytochemicals extraction from the dried leaves of Alphonsea madraspatana was performed using solvent gradient technique. All the extracts were subjected to preliminary phytochemical screening using liquid chromatography-mass spectrometry. Antimicrobial activity of the prepared extract was determined against the selected uropathogens using agar diffusion method. Finally, molecular docking study of the selected bio-actives was performed against a representative bacterial resistance enzyme ''DNA Gyrase".Methanolic extract exhibits relatively higher antimicrobial activity against the selected strains with minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of 1.56 ± 1 µg/mL and 6.25 ± 2 ug/mL, respectively. Phytochemical screening showed the presence of 3 flavonoids compounds such as Luteolin-7-O-glucoside, Kaempferol-3-O- rotinoside-7-O-rhamnoside and Genestein-7-O-glucoside. The results of molecular docking shows Luteolin-7-O-glucoside has best docking scores of -8.5 kcal/mol than other ligand molecules. Experimental simulation in presence of DNA Gyrase inhibitors showed lowest MIC and MBC value for E. Coli, which was found to be 1.56 ±1 µg/mL and 6.25±2 µg/mL respectively, support the docking outcomes.Outcomes of this study suggested that the methanolic extract of this plant shows good anti-microbial potential against resistant uropathogens.