Based on the presumption, the current study aimed to find a new therapeutic target that inhibits SARS-CoV-2 Mpro and simultaneously binds with MAO-B, which is one of the major receptors that drive neurodegenerative illnesses such as Alzheimer’s, Parkinson’s, etc. Accordingly, computational research, including QSAR, QSAR-based virtual screening, molecular docking, molecular dynamic simulation, and MMGBSA, has been carried out. The gene discussed is MAOB; the disease is Parkinsonism.