Molecular docking studies for the identifications of novel antimicrobial compounds targeting of staphylococcus aureus

Abstract

This work  include several advanced molecular docking tools to study the interactions of our newly synthesized 1,3,4-thiadiazole  derivatives in the active site of penicillin binding protein and DNA gyrase against Staphylococcus aureus, the enzymes targeted for antimicrobial agents. Results such as MolDock scores, binding energies, residue binding distances, etc. were identified and discussed in this present research. The molecules with best docking results were selected in order to calculate drug likeness and bioavailability using Molinspiration software. All the compounds obey Lipinski’s rule and its extension and showed drug likeness. The pharmacokinetic parameters study was done using the AdmetSAR to display ADME and toxicity properties of these antimicrobial.