Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity
Swastika Ganguly · Medicinal Chemistry · 2014
Molecular docking studies were performed on 144 newly designed isatin analogs by using Glide v 5. 0 on the active site of five crystal structures of EGFR enzymes (PDB ID 2J5F, 2ITW, 2ITY , 2ITX and1M17) to study the binding mode of these analogs.Binding mode analysis of the compounds with the highest docking scores (-8.31, -5.90, -7.16, -6.395 and -8.14) was carried out and were compared with that of the co crystallized ligands DJK_3021_A, AFN 941 , irressa, AMP-PNP and AQ4 in the active sites of 2J5F, 2ITW, 2ITY, 2ITX and 1M17 respectively.ADME properties of all the newly designed isatin analogs 1-144 was calculated by Qik Prop v3.0. All the designed compounds were found to exhibit lead like properties from the calculated ADME properties.