Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies

Year : 2024 | Volume : 13 | Issue : 01 | Page : 54 62
    By

    Abhimanyu Chauhan,

  • Chakresh Kumar Jain,

  1. Research Scholar, Department of Biotechnology, Jaypee Institute of Information Technology, Uttar Pradesh, India
  2. Associate Professor, Department of Biotechnology, Jaypee Institute of Information Technology, Uttar Pradesh, India

Abstract

Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, dizziness, insomnia, and oversleeping. This underscores the pressing need for alternative therapeutic approaches. In this study, a network biology approach was employed to identify the candidate genes associated with MDD. Among the identified genes, brain-derived neurotrophic factor (BDNF) has emerged as a potential target for further investigation. BDNF was subjected to molecular docking studies that utilized various drugs that are commonly prescribed for MDD treatment. Notably, the drug Paroxetine and Duloxetine demonstrated a superior docking score of -9.3 kcal/mol and -8.7 kcal/mol. To expand our exploration of plant-derived natural compounds (phytochemicals), we investigated substances from Brahmi (Bacopa monnieri), Shatavari (Asparagus racemosus), Ash Gourd (Benincasa hispida), and Marijuana (Cannabis). Phytochemicals such as Quercitin, Kaempferol (from Shatavari), and Dronabinol (from Marijuana) exhibited compelling docking scores of -10.6 kcal/mol, -9.9 kcal/mol and -9.6 kcal/mol respectively. These findings suggest the potential of natural compounds as effective alternatives to synthetic drugs. Furthermore, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties and 2D structures of these phytochemicals were analyzed to assess their pharmacokinetic profiles and potential toxicity. This comprehensive analysis underscores the potential of phytochemicals as alternative therapeutic agents for MDD, and emphasizes the importance of further research in this area for the development of effective treatments in mental health.

Keywords: Drugs, natural compounds, molecular docking, MDD, marijuana

[This article belongs to Research & Reviews : Journal of Computational Biology ]

How to cite this article:
Abhimanyu Chauhan, Chakresh Kumar Jain. Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies. Research & Reviews : Journal of Computational Biology. 2024; 13(01):54-62.
How to cite this URL:
Abhimanyu Chauhan, Chakresh Kumar Jain. Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies. Research & Reviews : Journal of Computational Biology. 2024; 13(01):54-62. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=151308


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Regular Issue Subscription Original Research
Volume 13
Issue 01
Received 23/04/2024
Accepted 22/05/2024
Published 28/05/2024
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