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Abstract <p>Huntington’s disease (HD) is a severe neurodegenerative disease marked by the progressive degradation of nerve cells in the brain, predominantly caused by Hutington gene (HTT) abnormalities. The objective of this study was to examine the possible therapeutic benefits of Maharasnadi Kwath, a conventional Ayurvedic formulation, by means of its interactions with the HTT protein in modifying the pathogenic mechanisms of HD. Using a computational methodology, we carried out in-silico pharmacological screenings and molecular docking studies to determine the binding affinities of Maharasnadi Kwath’s phytochemicals to these protein molecules. Employing the molecular docking software GROMACS, we identified multiple compounds in Maharasnadi Kwath that exhibited positive interactions. Substantial potential for therapeutic interaction was indicated by the docking scores for HTT proteins, which ranged from –4.8 to –9.8 kcal/mol. Molecular dynamics simulations (MDS) were utilized to validate the exceptionally high binding affinity of compound 14 106 342 to HTT (–9.8 kcal/mol). This facilitated the evaluation of the protein-compound complex stability over time. According to the findings, Maharasnadi Kwath may have an impact on important pathogenic pathways in HD, providing a foundation for further experimental research. The research emphasizes how important it is to conduct empirical validation in vivo and in vitro in order to validate these computational predictions and assess the phytochemicals’ potential therapeutic value in Maharasnadi Kwath. Subsequent investigations ought to broaden to examine the influence of the formulation on additional molecular pathways impacted by HD and evaluate its general effectiveness and safety profile in clinical contexts.</p>

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Investigating the Therapeutic Potential of Maharasnadi Kwath Constituents Against HTT Proteins in Huntington’s Disease: An In-Silico Pharmacological Approach

  • 期刊论文

  • 发表日期：

    2025年3月1日

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  • Bhagyashree Savashettihalli Umesh,
  • Pooja Nagraj Raikar,
  • Ganapati Bhat,
  • Diya Bhalla,
  • Fathimathuz Zehra Waasia,
  • Sameer Sharma,
  • Susha Dinesh

摘要

Abstract

Huntington’s disease (HD) is a severe neurodegenerative disease marked by the progressive degradation of nerve cells in the brain, predominantly caused by Hutington gene (HTT) abnormalities. The objective of this study was to examine the possible therapeutic benefits of Maharasnadi Kwath, a conventional Ayurvedic formulation, by means of its interactions with the HTT protein in modifying the pathogenic mechanisms of HD. Using a computational methodology, we carried out in-silico pharmacological screenings and molecular docking studies to determine the binding affinities of Maharasnadi Kwath’s phytochemicals to these protein molecules. Employing the molecular docking software GROMACS, we identified multiple compounds in Maharasnadi Kwath that exhibited positive interactions. Substantial potential for therapeutic interaction was indicated by the docking scores for HTT proteins, which ranged from –4.8 to –9.8 kcal/mol. Molecular dynamics simulations (MDS) were utilized to validate the exceptionally high binding affinity of compound 14 106 342 to HTT (–9.8 kcal/mol). This facilitated the evaluation of the protein-compound complex stability over time. According to the findings, Maharasnadi Kwath may have an impact on important pathogenic pathways in HD, providing a foundation for further experimental research. The research emphasizes how important it is to conduct empirical validation in vivo and in vitro in order to validate these computational predictions and assess the phytochemicals’ potential therapeutic value in Maharasnadi Kwath. Subsequent investigations ought to broaden to examine the influence of the formulation on additional molecular pathways impacted by HD and evaluate its general effectiveness and safety profile in clinical contexts.