COMPUTATIONAL STUDY OF Acetylcholine esterase INHIBITION BY AZAPHENOTHIAZINE ANALOGUES

Abstract

The present research is focused on new findings of azaphenothiazine analogs which is the promising lead moiety as the phenothiazine ring modified with azine ring as the basic nucleus reported from the literature survey that it has a wide spread of biological activity. The fifteen compounds were subjected to a molecular docking investigation using autodock pyrex, and it was discovered that ligand 4 with an ethyl group replaced gave the receptor a strong binding affinity of -8.6. Ligand 6having methyl group (showed the lowest binding affinity of -7.8. ligand 10 which is a substituted chlorine group gave good binding affinity and Ligand 13 showed significant binding affinity of -7.4 and -7.3 for the 2CMF active site of Acetylcholine esterase enzyme compared to imipramine (standard). The ADME property of selected moiety which is most important for drug development and discovery was done using SWISS adme and obeyed Lipinski rule 5 which plays an important role to predict physiochemical properties.