Exploring the Therapeutic Potential of Cannabis Constituents in Parkinson's Disease: Insights from Molecular Docking Simulations

Abstract

Cannabis sativa L., an herbaceous plant from the Cannabaceae family, contains numerous phytochemicals with potential neuroprotective properties. Among the neurodegenerative disorders, Parkinson's disease (PD) has emerged as a major global health concern. In the present study, a comprehensive in silico analysis was conducted to evaluate the interaction between cannabis-derived compounds and monoamine oxidase B (MAO-B), a key enzyme implicated in the progression of PD. Molecular docking revealed that Cannabicyclol, a phytochemical from Cannabis sativa, exhibited a strong binding affinity with MAO-B, achieving a docking score of −10.8 kcal/mol. Further analysis of physicochemical properties, drug-likeness, toxicity, and ADMET profiles supported the therapeutic potential of Cannabicyclol. Molecular dynamics simulations conducted over 100 ns confirmed the structural stability of the MAO-B–Cannabicyclol complex and demonstrated stable protein–ligand interactions throughout the simulation period. In addition, trajectory analyses, including root mean square deviation and root mean square fluctuation evaluations, indicated minimal conformational fluctuations within the binding pocket of the protein. These in silico findings suggest that Cannabicyclol has the potential to act as an MAO-B inhibitor and warrants further experimental validation as a candidate for PD treatment.

Received: 8 February 2026 | Revised: 7 May 2026 | Accepted: 24 June 2026

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

The data that support this work are available upon reasonable request to the corresponding author.

Author Contribution Statement

Attiya Jamshaid: Methodology, Software, Investigation, Writing – original draft, Visualization. Moawaz Aziz: Conceptualization, Methodology, Software, Formal analysis, Investigation, Writing – original draft, Visualization. Usama Raza: Methodology, Validation, Writing – review & editing. Rahman Mazhar: Formal analysis. Muhammad Asad Ullah Shakil: Data curation. Muhammad Sajid: Data curation. Lixia Tang: Resources, Writing – review & editing, Supervision. Sheikh Arslan Sehgal: Conceptualization, Resources, Writing – review & editing, Supervision, Project administration.