Alzheimer’s disease, commonly known as senile dementia, is the main type of dementia and is an age-related neurodegenerative disease. The cholinergic neurons located in the hippocampus, basal forebrain and cerebral cortex are responsible for cognition and their destruction is responsible for the decrease in cholinergic activity and leads to the occurrence of various cognitive deficits. Acetylcholinesterase is a crucial enzyme that rapidly breaks down the neurotransmitter acetylcholine and ultimately terminates the cholinergic transmission on the postsynaptic membrane. Targeting the acetylcholinesterase enzyme which is responsible for hydrolysis of Ach into choline and acetate has proved of great importance in the management of dementia. Fulvic acid and Humic Acid is a class of organic compounds resulting from the decomposition of biological matter, which is the result of the action of many microorganism. In this present work, a set of organic compounds Fulvic acid and humic acid against AChE enzyme were screened by computational chemistry techniques. The docking results showed a good binding affinity towards AChE. These two compounds were then studied by molecular dynamics simulations. The binding free energy calculation and ligand-protein binding pattern suggested that FA and HA could interact with AChE very well. Since in-vitro anti-AChE activity tested for FA and HA it was compared with standard, donepezil. The IC50 of standard, donepezil and FA and HA against AChE were 13.45± 0.059 μg/mL 34.69±0.04 μg/mL and 91.87±0.01 μg/mL, respectively. This finding provided that the compound has the potential to be as a therapeutic agent for further anti-AChE drug development in treatment of Alzheimer’s disease.