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Evaluation of phytochemicals from Tamarindus indica as a potential catechol-O-methyltransferase (COMT) inhibitor: an in-silico approach for Parkinson’s disease
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  • Published: 19 March 2026

Evaluation of phytochemicals from Tamarindus indica as a potential catechol-O-methyltransferase (COMT) inhibitor: an in-silico approach for Parkinson’s disease

  • Aparna G. Shenoy1 na1,
  • Ashin John1 na1,
  • Vishal Ravi1,
  • Kiyan Kapur1,
  • Gowtham Nirmal Jonnalagadda3,
  • Rajesh Raju1,
  • Mohammad Raish2 &
  • …
  • Niyas Rehman1 

Scientific Reports , Article number:  (2026) Cite this article

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We are providing an unedited version of this manuscript to give early access to its findings. Before final publication, the manuscript will undergo further editing. Please note there may be errors present which affect the content, and all legal disclaimers apply.

Subjects

  • Biochemistry
  • Computational biology and bioinformatics
  • Drug discovery
  • Neuroscience

Abstract

Dopamine is an essential neurotransmitter found in both vertebrates and invertebrates which regulates motor coordination, cognition, emotional processing, and autonomic functions. Dopamine is biosynthesized from L-tyrosine and is primarily metabolized by catechol-O-methyltransferase (COMT), which regulates its concentration and ensures proper synaptic signalling within the basal ganglia. Dopamine deficiency, the hallmark of Parkinson’s disease, is a progressive neurodegenerative disorder caused by the loss of dopaminergic neurons in the substantia nigra pars compacta. To alleviate dopamine deficiency, current therapeutic strategies include administration of the dopamine precursor levodopa in combination with COMT inhibitors, which enhance levodopa bioavailability and prolong its therapeutic effect. However, the clinical utility of synthetic COMT inhibitors is often limited by hepatotoxicity and other adverse effects, underscoring the need for safer alternatives. In this context, plant-derived bioactive compounds are being increasingly investigated as potential inhibitors of COMT activity. Our study evaluated the affinity of 170 phytochemicals from Tamarindus indica against COMT utilizing computational strategies. Gallacetophenone, an aromatic ketone, was identified as a promising candidate that met the requirements for drug-likeness. Molecular dynamics (MD) simulations, supported by post-MDS analyses, principal component analysis, and free energy landscape analyses, demonstrated that gallacetophenone binding enhances the conformational stability of 3BWY compared to the control. These findings suggest that gallacetophenone may serve as a potential therapeutic phytochemical; however, its efficacy remains computationally predicted and requires validation through targeted in vitro and in vivo studies.

Data availability

The datasets used and/or analysed during the current study are available in the supplementary table and additional information in Supplementary file 1 provided with this article or can be obtained from the corresponding author upon reasonable request.

Abbreviations

AADC:

Aromatic-L-amino acid decarboxylase

ADMET:

Absorption, distribution, metabolism, excretion, and toxicity

COMT:

Catechol-O-methyltransferase

DNC:

3,5-Dinitrocatechol

FEL:

Free energy landscape

H-bond:

Hydrogen bond

L-DOPA:

L-3,4-dihydroxyphenylalanine

MD:

Molecular dynamics

MM-PBSA:

Molecular mechanics Poisson–Boltzmann surface area

PCA:

Principal component analysis

PDB:

Protein Data Bank

PD:

Parkinson’s disease

Rg:

Radius of gyration

RMSD:

Root mean square deviation

RMSF:

Root mean square fluctuation

SAM:

S-adenosylmethionine

SASA:

Solvent-accessible surface area

SDF:

Structure data file

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Acknowledgements

We thank Yenepoya (Deemed to be University) for providing the necessary facilities for the Centre for Integrative Omics Data Science (CIODS) to conduct this study, and we would like to extend our sincere appreciation to the Ongoing Research Funding Program (ORF-2026-957), King Saud University, Riyadh, Saudi Arabia.

Funding

Ongoing Research Funding Program (ORF-2026-957), King Saud University.

Author information

Author notes

  1. Aparna G. Shenoy and Ashin John contributed equally to this work.

Authors and Affiliations

  1. Centre for Integrative Omics Data Science (CIODS), Yenepoya (Deemed to be University), Mangalore, Karnataka, 575018, India

    Aparna G. Shenoy, Ashin John, Vishal Ravi, Kiyan Kapur, Rajesh Raju & Niyas Rehman

  2. Department of Pharmaceutics, College of Pharmacy, King Saud University, 11451, Riyadh, Kingdom of Saudi Arabia

    Mohammad Raish

  3. Faculty of Science, University of South Bohemia, Branisovska 1760, 370 05, Ceske Budejovice, Czech Republic

    Gowtham Nirmal Jonnalagadda

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Contributions

N.R. formulated the initial hypothesis, envisioned the study, and designed the computational workflow. A.G.S. and A.J. drafted the initial manuscript, designed the graphical abstract, contributed to figure illustrations, and conducted molecular docking and ADMET analysis. V.R. and K.K. conducted molecular dynamics simulations. V.R. and G.N.J. conducted post-MD trajectory analyses and MM-PBSA calculations. R.R. critically reviewed the manuscript, ensuring its scientific accuracy and integrity. M.R. envisioned the study and supervised the project. All authors contributed to the manuscript revision, provided valuable insights, and approved the final version for submission.

Corresponding authors

Correspondence to Mohammad Raish or Niyas Rehman.

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Shenoy, A.G., John, A., Ravi, V. et al. Evaluation of phytochemicals from Tamarindus indica as a potential catechol-O-methyltransferase (COMT) inhibitor: an in-silico approach for Parkinson’s disease. Sci Rep (2026). https://doi.org/10.1038/s41598-026-41470-x

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  • Received: 14 October 2025

  • Accepted: 20 February 2026

  • Published: 19 March 2026

  • DOI: https://doi.org/10.1038/s41598-026-41470-x

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Keywords

  • COMT
  • Drug discovery
  • Gallacetophenone
  • Molecular docking
  • Parkinson’s disease
  • Tamarindus indica
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