Journal of Natural Science Research and Review (JNSRR) · Research article · Open access
Molecular Docking Studies of Natural Alkaloids against SARS-CoV-2 Protease
Dr. Nidhi Tripathi
15 July 2025 · Vol. 1, Issue 1, pp. 19-25
DOI: 10.65150/EP-jnsrr/V1E1/2025-A005 (registration with Crossref in progress)
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What is this article about?
The emergence of SARS-CoV-2, the causative agent of COVID-19, has necessitated a global scientific effort to identify novel therapeutics capable of mitigating viral replication and disease progression. One promising avenue in antiviral research is the repurposing and screening of natural phytochemicals, particularly alkaloids, known for their vast chemical diversity and bioactivity.
Article at a glance
- Published
- 15 July 2025
- Volume / issue / pages
- Vol. 1, Issue 1, pp. 19-25
- ISSN
- 3051-3766 (online) · 3051-3758 (print)
- Licence
- CC BY 4.0 — free to read and reuse with attribution
- Peer review
- Double-blind, at least two independent reviewers
- Publisher
- EP Journals Group
Abstract
The emergence of SARS-CoV-2, the causative agent of COVID-19, has necessitated a global scientific effort to identify novel therapeutics capable of mitigating viral replication and disease progression. One promising avenue in antiviral research is the repurposing and screening of natural phytochemicals, particularly alkaloids, known for their vast chemical diversity and bioactivity. In this study, molecular docking simulations were conducted to evaluate the inhibitory potential of twelve selected natural alkaloids—such as berberine, quinine, and harmine—against the SARS-CoV-2 main protease (M<sup>pro</sup>), a key enzyme in the viral life cycle. Using AutoDock Vina, binding affinities and interaction profiles were assessed, focusing on hydrogen bonding, van der Waals forces, and π–π stacking with catalytic residues like His41 and Cys145. Among the compounds screened, berberine demonstrated the strongest binding affinity and favorable molecular interactions. These findings indicate that certain alkaloids could serve as valuable leads for anti-COVID-19 drug development, pending experimental validation through biochemical assays and clinical trials.
Keywords: SARS-CoV-2 protease inhibition, COVID-19 therapeutics, molecular docking analysis, natural plant alkaloids, antiviral phytochemicals, AutoDock Vina simulation, berberine interactions, quinine bioactivity, virtual screening tools, in-silico drug discovery, bioinformatics, pandemic drug development
Cite this article
Dr. Nidhi Tripathi (2025). Molecular Docking Studies of Natural Alkaloids against SARS-CoV-2 Protease. Journal of Natural Science Research and Review, 1(1), 19-25. https://www.ep-journals.org/articles/molecular-docking-studies-of-natural-alkaloids-against-sars-cov-2-26ce5c09
@article{Dr2025,
title = {Molecular Docking Studies of Natural Alkaloids against SARS-CoV-2 Protease},
author = {Dr. Nidhi Tripathi},
journal = {Journal of Natural Science Research and Review},
year = {2025},
volume = {1},
number = {1},
pages = {19-25},
url = {https://www.ep-journals.org/articles/molecular-docking-studies-of-natural-alkaloids-against-sars-cov-2-26ce5c09}
}Questions about this article
Who wrote this article?
Dr. Nidhi Tripathi.
Where and when was it published?
In Journal of Natural Science Research and Review, Volume 1, Issue 1, pages 19-25, published by EP Journals Group on 15 July 2025.
Is this article free to read?
Yes. It is open access under a Creative Commons Attribution 4.0 (CC BY 4.0) licence, so anyone can read, share and reuse it with attribution.
What is the DOI of this article?
10.65150/EP-jnsrr/V1E1/2025-A005. Registration with Crossref is in progress.
How do I cite this article?
APA: Dr. Nidhi Tripathi (2025). Molecular Docking Studies of Natural Alkaloids against SARS-CoV-2 Protease. Journal of Natural Science Research and Review, 1(1), 19-25. https://www.ep-journals.org/articles/molecular-docking-studies-of-natural-alkaloids-against-sars-cov-2-26ce5c09
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