Molecular Docking Study of Pyrazoline Derivatives against Topoisomerase II and DNA Gyrase Subunit B for Antimicrobial Evaluation

Abstract

Molecular docking has emerged as a crucial in-silico tool to predict the binding affinity and interaction profile of compounds with target proteins. This study evaluates the docking efficiency of synthesized pyrazoline derivatives (4a–4h) against two vital microbial enzymes—Topoisomerase II (PDB ID: 1JIJ) and DNA Gyrase Subunit B (PDB ID: 1KZN)—involved in DNA replication. PyRx 0.8 and AutoDock Vina were employed for docking, while binding interactions were visualized using Maestro and Discovery Studio Visualizer. Compounds 4h and 4e exhibited the highest affinity against 1JIJ (-10.0 and -9.8 kcal/mol respectively), while 4a showed the highest binding score (-9.1 kcal/mol) against 1KZN. The interactions revealed significant hydrogen bonding, polar, hydrophobic, and π–π stacking interactions, suggesting potential antimicrobial efficacy.