In silico ADMET, toxicological analysis, molecular docking studies and Molecular dynamics simulation of Afzelin with potential antibacterial effects against Staphylococcus aureus

Afzelin has been designed and tested for its in silico antibacterial activity against DNA gyrase complex of Staphyloccocus aureus. The results the toxicity study indicate that afzelin displayed moderate potential staphylococcus aureus with LD50 = 5000 mg/Kg, which is almost four times a half weaker than obtained commercial antibiotic chloramphenicol. chloramphenicol were subjected to docking studies understand their interaction Results indicated good affinity chosen target formation hydrogen bonds binding energy 29.82 KJ/mol. ADME shows not inhibitors CYP450 IA2, 2C19, 2C9, 2D6, 3A4 isoenzymes suggests decrease plasma concentrations rapid elimination route. Molecular dynamics simulations performed 10 ns using gromacs package assess conformational stability protein-ligand complexes during simulation.