3D QSAR Modeling and Molecular Docking Studies on a series of quinolone-triazole derivatives as antibacterial agents
Ayoub Khaldan · RHAZES: Green and Applied Chemistry · 2019
A serie of seventeen quinolone- triazoles derivatives as antibacterial agents were studied based on the combination of 3D-QSAR and surflex-docking. The CoMFA and CoMSIA models were carried out using 13 compounds in the training set and 4 compounds in the test set give high R2 values of 0.98 for CoMFA and 0.976 for CoMSIA, that latter present high Q2 value of 0.72, while CoMFA present a Q2 value of 0.71. Based on these statistics, we proposed new compounds with high predicted activities, Surflex-docking revealed the important interactions between the ligand and receptor. Therefore, it confirmed the stability of predicted molecules in the receptor with PDB: 3AIE.