Ganoderic Acid A targeting leucine-rich repeat kinase 2 involved in Parkinson's disease-A computational study

Objective: This study aims to find the most promising Ganoderma lucidium targeting LRRK2 involved in PD.Methods: First ADMET analysis was performed for five compounds followed by molecular docking of each compound. Then, we perform molecular dynamics simulation of all five compounds and finally MMGBSA of all five compounds.Results: Based on molecular dynamics and MMGBSA result we reach the conclusion that Ganoderic Acid A (GAA) is the most promising compound targeting LRRK2. Therefore, GAA needs further validation through in vitro and in vivo studies.Conclusion: Ganoderma lucidum exhibits cytotoxic, hepatoprotective, antioxidative, anticancer, and antinociceptive activities. This study predicted that Ganoderma lucidum could even be used to treat neurological disorders like PD. This study suggest that the best-identified molecule against LRRK2 is GAA and it needs rigorous in vitro and in vivo validations.