Abstract:
The aim of the study is to find the potential inhibitors against Lactate Dehydrogenase Enzyme (LDH) of Enterococcus Faecalis using bioinformatics tools. Formation of antimicrobial agents is the need of the hour as microbes have developed the resistance against many drugs that is an alarming issue. Enterococcus faecalis is a Pathogenic bacteria 2nd most dangerous bacteria known to cause nosocomial and other infections like UTI, Soft Tissue Infections, Bacteraemia, and Endocarditis etc. It is resistant to heat, temperature, pH, ionic radiations, high metal presence and some antibiotics as well. E.faecalis produce energy through lactate production during glycolysis where NAD+ is produced from NADH by reduction of pyruvate by the help of lactate dehydrogenase (LDH) enzyme. In this research Potential inhibitors of LDH enzyme searched and checked for their binding affinities and activities against LDH enzyme using different Bioinformatics tools to weaken or to kill the bacteria. Protocol followed in this research include 4 basic steps: modelling the structure of enzyme, model validation, building inhibitors library and then docking and visualization of results. For this protein structure of LDH modelled by Modeller and validated by Verify3D and ProSA-Web. Libraries of inhibitors screened for potential inhibitors that then docked against LDH protein by AutoDock VINA to find the interaction between ligand and receptor and then results of docking analysed and visualized in PyMOL and Discovery Studio Visualizer. Compounds like Gossypol and its derivative, chimeric type inhibitors-1, Isodolinyl etc. and compounds from libraries like ZINC000013435956 and ZINC000095594745 etc. showed good binding affinities against receptor LDH. So they could be further analysed and used along with antimicrobial agent to kill or weaken the bacteria.
