Cholinesterase inhibitors are employed as the standard therapeutic approach for the treatment of Alzheimer's disease (AD). Cheminformatics tools such as CORINA, Yet Another Scientific Artificial Reality Application (YASARA), JME molecular editor and molecular docking program are employed to determine the binding affinity and mechanism of interaction between the ChE-Is with the target proteins. This approach helps to understand the selectivity of the given drug molecule in the treatment of Alzheimer's disease. The molecular structures of natural products exhibiting GST and AchE inhibitory activities, from medicinally important plants are used for research.