In silico and Molecular Docking Studies of Black Pepper Phyto-constituents against EmrD Efflux Pump of E. coli

Abstract: Multidrug resistance (MDR) bacterial infection is the next pandemic waiting behind COVID-19 with annual mortality rate 700000 worldwide. Among MDR bacteria, Escherichia coli, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, Enterococcus faecium and faecalis are showing average of 50 to 80% ampicillin, amoxicillin, third-generation cephalosporin’s fluoroquinolone even combinations antibiotics such as amoxicillin-clavulanic acid. To make antibiotic issue worst, pharmaceutical industry reluctant invest in research development new typically due low returns on investment. Accordingly, use combination two or more adjuvants only available ways combatting ever growing bacteria. The present paper designed analyze synergistic potential black pepper phyto-constituents amoxicillin comparison isolated piperine against E. coli. using in-silico molecular docking. result indicates that binding energy (Kcal/mol) torsion free (-6.23, +0.89), beta caryophyllene (-6.36, +0.00), selinene (-6.93, +0.30), beta-Thujene (-5.42, +0.30) less for emrD efflux pump compared (-5.85, +2.93) respectively indicating strong inhibition EmrD E-coli than amoxicillin. results also extract containing all aforementioned has effect ADMET these their safety profile Key words: (MDR), Piperine, In silico docking, Efflux pump, Black pepper, Amoxicillin.