In silico docking, ADME/drug likeness and molecular dynamics simulation analysis of few phytoconstituents to identify potential inhibitor of PBP 4 of Staphylococcus aureus

Increasing resistance of the microbes against the available drugs has compelled the scientific community to search for novel therapeutic compounds with new mode of action. Traditional drug discovery method is a time consuming, labour intensive and highly expensive exercise. Molecular docking is a powerful computational tool used in the field of drug designing by analyzing the interactions between proteins and ligands. The present was undertaken to find out the possible interactions of some phytoconstituents against the drug target, PBP 4 of Staphylococcus aureus using molecular docking and screening of ADME/drug-likeness potential of the phytoconstituents in order to identify a potentially active and promising compound for future analysis that may help in the discovery of new drug. Results showed that 2-Piperidione, N-[4-bromo-n-butyl] significantly interacted with the target drug receptor and also satisfied all the properties to be like a drug. Molecular dynamics simulation study also suggested that the protein was quite stable in complex due to higher affinity of the ligand (2-Piperidione, N-[4-bromo-n-butyl]) and the protein ligand complex has significantly higher binding free energy. 2-Piperidione, N-[4-bromo-n-butyl] can be a potential molecule that may be useful in development of new antimicrobial formulation. Further studies are however required to establish its efficacy in animal models.