Background: Docking and 3D QSAR studies were performed on Inhibitor of Bacterial DNA
gyrase to develop a predictive Common Pharmacophore Hypothesis (CPH). Molecular interaction and
binding affinities of these analogues, differing with nucleotides and amino acids are studied are performed.
Methods: Biological activity is predicted by QSAR approach by relating the set of compounds. QSAR
study was applied using PHASE, the docking studies were performed using Glide module and
Prime/MM-GB/SA is used for free energy ligand binding calculations.
Results: We obtained high pred_r2 value (pred_r2= 0. 9239), suggesting a significant external predictive
ability of the QSAR model. Mutant docking score is -9. 023. In Wild type docking it shows lower
binding energy and binding affinity is a decrease so, docking score of wild most dock 26 molecule is -
6.093. Protein shows various sites for molecular interaction, so from MM-GBSA.
Conclusion: In the present study, development of predictive hypothesis (CPH) for 4-substituted cyclobutylphenyl
quinoline derivatives and CPH were generated and results were interpreted on a developed
model containing five features gives good and predictive statistical significance. Docking studies explained
hydrogen bonding, pi-pi stacking with deoxy-ribonucleotide and with Ala 1120 and positive
charge with deoxyribonucleotide. MM-GBSA explains the binding affinity of most docked ligand with