Molecular Docking Studies and ADME Prediction of Novel Isatin Analogs with Potent Anti-EGFR Activity

Abstract

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, AFN941 , 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. Keywords: