Applications of molecular docking and virtual screening for phytoconstituents to identify cognition enhancer activity

The aim and objective of the present study to perform molecular docking studies for phytoconstituents. The medicinal plant names are Ginko biloba, Acorus calamus, Cinnamomum zelayanicum, and Glycyrrhiza glabra. Donepezil was taken as a cognition enhancer standard drug. Standard drugs and ligands downloaded from Pub Chem in. mol format. Acetylcholinesterase target (downloaded from RCSB PDB) used for cognition function, to find the best - fit of ligands. Molecular docking based on flexible docking studies. The target binding clefts of ligands as well as dock image, glide score and ADME properties of ligands were identified. ADME studies, Glide score was performed by, Schrodinger (Mastero 11.5 version) Software. Bioactive score, druglikeness properties, and toxicity estimation were performed by molinspiration, drulito and T.E.S.T software respectively. T.E.S.T software works based on QSAR methodologies. Bioactive score identified by sophisticated Bayesian statistical methods. Druglikeness properties are identified by Lipinski's rule. Some compounds potentially give binding affinity and interaction with protein was seen, to act as a cognition enhancer. The comparative docking study of the ligands and standard drugs proved potential cognition enhancer activity as it was analyzed by parameter glide score. The highest binding affinity was taken up for future studies. The pharmacological action of each ligand is studied and toxicity estimation limits were found out for each component by virtual screening.