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Identification of potential neuroprotective compound from Ganoderma lucidum extract targeting microtubule affinity regulation kinase 4 involved in Alzheimer’s disease through molecular dynamics simulation and MMGBSA

Summary

Researchers used computer simulations to test five compounds from Reishi mushrooms against Alzheimer’s disease. They found that two compounds, ganoderic acid A and ganoderenic acid B, showed strong potential for blocking a harmful protein involved in the disease. These findings suggest Reishi mushrooms could be a source for new Alzheimer’s treatments, though further laboratory testing is needed.

Background

Alzheimer’s disease affects approximately 50 million individuals globally and is characterized by amyloid-beta plaques and neurofibrillary tangles. Current FDA-approved medications have limited efficacy and significant side effects. Microtubule affinity regulation kinase 4 (MARK4) has been identified as a promising drug target for Alzheimer’s disease.

Objective

To identify potential neuroprotective compounds from Ganoderma lucidum (Reishi mushroom) extract that can inhibit MARK4 protein involved in Alzheimer’s disease using computational approaches.

Results

Ganoderic acid A and ganoderenic acid B showed the strongest binding affinities with docking scores of -9.1 and -10.3 kcal/mol respectively. Molecular dynamics simulations confirmed stable interactions with MMGBSA binding free energies of -81.72 and -89.80 kcal/mol respectively, with consistent interactions at the active site residues.

Conclusion

Ganoderic acid A and ganoderenic acid B emerge as promising neuroprotective compounds against Alzheimer’s disease through MARK4 inhibition based on computational validation. These compounds warrant further investigation through in vitro and in vivo preclinical studies.
  • Published in:Aging Medicine,
  • Study Type:Computational Study, Molecular Docking and Simulation,
  • Source: PMID: 37287673, DOI: 10.1002/agm2.12232
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