Prediction of ADME/Tox properties, 2D,3D QSAR and molecular docking approach of 2,3-disubstituted-Quinazolin-4(3H)-ones using X-ray crystal structure of Staphylococcus aureus (1T2W) Sortase A

This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.