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

In the 2014 study, 144 novel isatin analogs were investigated for their potential as inhibitors of the epidermal growth factor receptor (EGFR), a target in cancer treatment. These compounds were subjected to molecular docking studies using Glide v5.0 into the active sites of five EGFR crystal structures, and their binding affinities were compared with co-crystallized ligands. Compound 12 showed the highest docking score, surpassing the reference standard, and compounds 68, 79, 80, and 108 also demonstrated high docking scores. The ADME properties of these analogs were predicted using QikProp v3.0, and all compounds were found to have drug-like characteristics according to Lipinski's rule of five. The study concluded that the isatin analogs could be potent EGFR kinase inhibitors due to their favorable docking scores and ADME properties, with specific substitutions on the isatin ring enhancing their anticancer activity.