The present invention discloses a compound Aegeline inhibiting acetylcholinesterase using a method of screening/ identifying the same for treatment of CNS disorders. The structure of Ageline is developed with the help of a computer application MDL ISIS Draw. The crystal structure of the acetylcholinesterase is retrieved from the Research Collaborator for Structural Bioinformatics (RSCB) Protein Data Bank (PDB) and prepared by energy minimization, assigning bond orders and optimization of the structure. The screening method utilizes the 3D structure of the target protein – acetylcholinesterase binding site to prioritize compounds (ligands) by their likelihood to bind to the said protein. The actual free energy is referred as a score and the highest score denotes more preferable compound for acetylcholinesterase. Comparison with the conventional drugs, at the binding site of Acetylcholinesterase Aegeline proves be more effective and can help in the treatment of memory related disorders
