ADME-TOX AND LIGAND- PROTEIN INTERACTION OF P-SUBSTITUTED (E)-BENZYLIDENCHROMAN-4-ONES DERIVATIVES FOR THE TREATMENT OF DEMENTIA

Abstract

Dementia remains a significant health challenge affecting elderly individual worldwide. The development of novel Acetylcholinesterase  inhibitors (AChEI) is crucial in the fight against dementia. This study aims to evaluate the ADMET and ligand-protein interactions of Benzylidenechroman-4-one derivatives as potential AChE inhibitors against Dementia through in silico methods. The SwissADME platform was utilized for drug-likeness and toxicity predictions, assessing ADME parameters and pharmacokinetic properties. ProTox 3.0 web tool was employed for toxicity assessment. Molecular docking analysis was conducted using AutoDock Vina with the crystal structures of target proteins AChE. The interactions were analyzed using BIOVIA Discovery Studio. The compounds demonstrated strong binding affinities to the active sites of the target proteins, suggesting effective inhibition capabilities. Theoretical oral bioavailability was promising based on Lipinski's rule of five and GI absorption. Toxicity predictions indicated low toxicity for the ligands. The molecular docking study suggests that the Benzylidenechroman-4-one derivatives are promising candidates as AChE  inhibitors against Dementia. The compounds exhibit strong binding affinities and specific interactions with key residues, indicating potential as AChE drugs. Experimental validation is required to confirm these in silico predictions.