Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study
Open accessAbstract
Coronaviruses are deadly and contagious pathogens that affects people in different ways. Researchers have increased their efforts in the development of antiviral agents against coronavirus targeting M pro protein (main protease) as an effective drug target. The present study explores the inhibitory potential of characteristic and non-characteristic Withania somnifera (Indian ginseng) phytochemicals (n ≈ 100) against SARS-Cov-2 M pro protein. Molecular docking studies revealed that certain W. somnifera compounds exhibit superior binding potential (-6.16 to -12.27 kcal/mol) compared to the standard inhibitors (-2.55 to -6.16 kcal/mol) including nelfinavir and lopinavir. The non-characteristic compounds (quercetin-3-rutinoside-7-glucoside, rutin and isochlorogenic acid B) exhibited higher inhibitory potential in comparison to characteristic W. somnifera compounds withanolide and withanone. Molecular dynamics (MD) simulation studies of the complex for 100 ns confirm favorable and stable binding of the lead molecule. The MMPBSA calculation of the last 10 ns of the protein-ligand complex trajectory exhibited stable binding of quercetin-3-rutinoside-7-glucoside at the active site of SARS-Cov-2 M pro. Taken together, the study demonstrates that the non-characteristic compounds present in W. somnifera possess enhanced potential to bind SARS-Cov-2 M pro active site. We further recommend in vitro and in vivo experimentation to validate the anti-SARS-CoV-2 potential of these lead molecules.
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Methanol:Chloroform (3:1) root extract has the potential to modulate cholinergic function.
“| | | | | DIL staining and spine | activity and thus has the | |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanol:Chloroform (3:1) root extract at 0.016-0.25 μg/ml has growth stimulatory effects on SK-N-MC cells.
“| | (Methanol: | 0.016-0.25 µg / ml | SK-N-MC | MTT cell viability assay | Growth stimulatory effects | [181] |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanol:Chloroform (3:1) root extract at 0.016-0.25 μg/ml prevents cellular degeneration in SK-N-MC cells.
“| | Chloroform) (3:1) | | | LDH leakage assay | Prevention of cellular | |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanol extract of Withania somnifera (0.016-0.25 μg/ml) had growth stimulatory effects on SK-N-MC cells.
“Growth stimulatory effects”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanolic chloroform root extract decreases accumulation of Aβ in SK-N-MC cells.
“| Methanolic chloroform root | Prevent β-amyloid induced | SK-N-MC cells | Decrease in accumulation of Aβ and transport them | [181,311] |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanolic chloroform root extract transports Aβ to the periphery in SK-N-MC cells.
“| Methanolic chloroform root | Prevent β-amyloid induced | SK-N-MC cells | Decrease in accumulation of Aβ and transport them | [181,311] |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
Methanolic chloroform root extract prevents β-amyloid induced neuropathogenesis in SK-N-MC cells.
“| Methanolic chloroform root | Prevent β-amyloid induced | SK-N-MC cells | Decrease in accumulation of Aβ and transport them | [181,311] |”
From Withania somnifera (L.) Dunal (Ashwagandha): A comprehensive review on ethnopharmacology, pharmacotherapeutics, biomedicinal and toxicological aspects (2021) · cites this paper as [181]
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- Authors
- Kushwaha, P. P., Singh, A. K., Prajapati, K. S., Shuaib, M., Gupta, S., & Kumar, S.
- Affiliations
- Central University of Punjab (IN)
- Case Western Reserve University (US)
- Corresponding author
- Kumar, Shashank
- Venue
- Microbial Pathogenesis
- Publisher
- Elsevier BV
- Published
- 2021-08
- Volume
- 157
- Pages
- 104954
- ISSN
- 0882-4010 (ISSN-L)
- PMC
- PMC8142029
- OpenAlex
- W3164745116
- Cited by
- 53
- References
- 45
- Citations by year
- 2026: 1 · 2025: 5 · 2024: 6 · 2023: 9 · 2022: 27 · 2021: 5
- FWCI
- 6.17
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Licence
- Locations
- Microbial Pathogenesis (publishedVersion)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Health Sciences › Medicine › Complementary and alternative medicine › Phytochemicals and Medicinal Plants
- Health Sciences › Medicine › Infectious Diseases › SARS-CoV-2 and COVID-19 Research
- Keywords
- Withania somnifera, phytochemicals, SARS-CoV-2, main protease, antiviral agents, rutin, withanolides, withanone, protein-ligand binding, molecular docking, molecular dynamics simulation, MM-PBSA
- MeSH terms
- COVID-19, SARS-CoV-2, Antiviral Agents, Panax, Humans, Virulence, Molecular Dynamics Simulation, Molecular Docking Simulation, Phytochemicals
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