Alzheimer’s disease (AD), Parkinson’s disease (PD), and amyotrophic lateral sclerosis (ALS) are three major neurodegenerative diseases characterized by the progressive loss of neuronal function in the brain. Both disorders have no cure, only palliative treatment aimed at improving the well-being of the patients. For this reason, the interest in searching for new alternatives with possible potential therapeutic activity has become paramount. An example of these innovations is the cannabinoid receptors, which have neuroprotective functions and are coupled to G proteins in the brain and peripheral tissues, named CB1 and CB2. Thus, in this study, a series of Δ9-tetrahydrocannabinol (Δ9-THC) derivatives were developed in silico individually and complexed with the target protein human acetylcholinesterase as candidate proposals for the treatment of Alzheimer’s and Parkinson’s disease.