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Research and Reviews : Journal of Computational Biology

Investigating Curcumin Phytocompounds as Prospective Parkinson's Disease Therapeutic Agents: A Computational Method that Targets LRRK2 Protein

  1. Janhavi kadam

Abstract

Objective: Parkinson’s Disease is the second stage predominant neurodegenerative illness. Primary aetiology is still unknown. One of the biggest battlegrounds in modern medicine is discovering the cause of Parkinson’s disease (PD), as well as the hunt for palliative treatments and, if feasible, a cure. The objective of this work is to identify the phytocompounds from curcumin (curcuma longa) for the treatment of PD. Curcumin, a well-researched phytochemical, has been suggested to have potential therapeutic benefits for Parkinson's disease treatment. So the target protein LRRK2 was used in the computational method for novel drug development to facilitate molecular docking against phytochemical derivatives of curcuma longa. The pharmacological characteristics and the therapeutic analysis of the same was investigated. Methods: In this study, computational methods were used to evaluate the ability of various curcumin plant compounds to inhibit the target protein LRRK2. Detailed docking of proteins using various tools such as PDB, PubChem, IMPAAT, ADME, ADMET lab 2.0, PyRx, BIOVIA Discovery Studio Visualizer, PDB sum and EMBOSS pep window. Result: The docking test results showed that the ligands chosen in this study have the highest binding affinities to each LRRK2 protein. Conclusion: The ligands identified in this study can be used in the future to evaluate their effectiveness as inhibitors of Parkinson's disease. More in vitro and in vivo research can be conducted to assess these ligands' inhibitory potential and produce fresh therapeutic benefits for Parkinson's disease inhibitors. This research identified 28 compounds initially, of which 17 were ultimately chosen for their pharmacological properties. Subsequently, through an analysis of protein-ligand interactions and binding affinities, ar-Turmerone, alpha-Turmerone, Nerolidol, and Curcuphenol emerged as the most promising candidates for targeting LRRK2.

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