In Silico Screening Of Antimicrobial Compounds Using Docked Complexes Of Antibiotics And Antimicrobial Pepides

Biofilms are sessile aggregates of bacterial cells enclosed by a slimy matrix that protect the cells from bactericidal molecules. Biofilm associated infections such as Urinary Tract Infections (UTI) are caused by bacterial strains such as Escherichia coli and Enterococcus faecalis. Biofilm often exhibits increased resistance to the antimicrobial compounds due to their polymicrobial nature. The matrix of biofilm consists of exopolysaccharides, extracellular DNA (eDNA), and proteins that are crosslinked to provide structural integrity to the biofilms. The proteins in the biofilm matrix are regarded as the potential targets for the antibiotics and the antimicrobial peptides, which kills the bacterial population in the biofilm by disrupting them. Studies have reported that the metabolically active cells in the biofilms can be killed by antimicrobial peptides while the cells with low metabolic activity can be destroyed by antibiotics. In this study, we have used several combinations of antibiotics and antimicrobial peptides, we have obtained a docked complex of Human Beta Defensin 3 (Positively charged peptide) with Ciprofloxacin (Negatively charged antibiotic) and Dermcidin (Negatively charged peptide) with Tobramycin (Positively charged antibiotic). The efficient pair of antimicrobial peptide and antibiotic was then used to dock with biofilm matrix proteins. In essence, this study aims to provide a combinatorial approach to identify drug targets in biofilm associated infections