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

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.

• Staphylococcus aureus
• 1,3,4-thiadiazole derivatives
• penicillin-binding proteins
• DNA gyrase
• antimicrobial agents
• molecular docking
• drug-likeness
• ADME prediction
• pharmacokinetics
• toxicity prediction
• Lipinski's rule

• 3 — الصحة الجيدة والرفاه

• Computational Drug Discovery Methods
• Synthesis and Characterization of Heterocyclic Compounds
• Structural and Chemical Analysis of Organic and Inorganic Compounds
• Staphylococcus aureus
• 1,3,4-thiadiazole derivatives
• penicillin-binding proteins
• DNA gyrase
• antimicrobial agents
• molecular docking
• drug-likeness
• ADME prediction
• Computational Theory and Mathematics
• Organic Chemistry
• Computer Science
• Chemistry