Promising Anti-influenza Properties of Active Constituent of Withania somnifera Ayurvedic Herb in Targeting Neuraminidase of H1N1 Influenza: Computational Study

Cai, Zhi; Zhang, Guoyin; Tang, Bin; Liu, Yan; Fu, Xiaojing; Zhang, Xuejin

doi:10.1007/s12013-015-0524-9

Cited by 67 publications

(53 citation statements)

References 37 publications

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“…Withania somnifera, commonly known as Ashwagandha, is well established traditionally as a promoter of longevity, well-being, and disease prevention. Some constituents of Ashwagandha have reported anti-in uenza properties and are also being prospected in silico against COVID-19 20,21 . Ashwagandha extracts have been shown to inhibit the viral RNA replication by inducing nitric oxide in vitro.…”

Section: Resultsmentioning

confidence: 99%

Potential Phytochemical Inhibitors of the Coronavirus RNA Dependent RNA Polymerase: A Molecular Docking Study

P¹,

Singh²,

Vr³

et al. 2020

Preprint

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The COVID-19 disease that originated in China by the end of 2019 has now become a pandemic and has affected 216 countries as on 08 June 2020. RNA dependent RNA polymerase (RdRp), the core enzyme in the multiprotein replicase-transcriptase complex of coronaviruses, serves as a classical target for inhibiting the coronavirus infectivity. In this study we performed molecular docking of sixty-nine different phytochemical compounds from various herbs with RdRp of both SARS-CoV-2 and its predecessor SARS-CoV. Our results show that various phytochemical constituents from Withania somnifera root extract, Hyssopus officinalis and Camellia sinensis leaf extract have high binding affinity towards RdRps and are comparable to the small molecule drug remdesivir. Their binding interactions reveal that they bind to the amino acid residues involved in nucleoside triphosphate (NTP) entry and recognition site and metal ion cofactor chelating site of both SARS-CoV-2 and SARS-CoV. Hence they are different from the classical nucleotide analog inhibitors of RdRp. This study paves a quick platform for development of targeted therapy using phytochemicals for COVID-19 and other potential SARS coronavirus related outbreaks in future.

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Section: Resultsmentioning

confidence: 99%

Potential Phytochemical Inhibitors of the Coronavirus RNA Dependent RNA Polymerase: A Molecular Docking Study

P¹,

Singh²,

Vr³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…Withania somnifera (L.) Dunal (Solanaceae), commonly known as Ashwagandha, one of the most valued medicinal plants of the traditional Indian systems of medicines, is used in more than 100 formulations of Ayurveda, and is thought to be therapeutically equivalent to Ginseng [28]. W. somnifera has been used as antiviral herb for the treatment of genital disease caused by Herpes Simplex Virus among African tribes [29], and shown to anti-influenza properties [30]. The aim of present study is to check the antiviral potential of W. somnifera ingredients against COVID-19 by means of computational methods.…”

Section: Introductionmentioning

confidence: 99%

Withanone from Withania somnifera May Inhibit Novel Coronavirus (COVID-19) Entry by Disrupting Interactions between Viral S-Protein Receptor Binding Domain and Host ACE2 Receptor

Balkrishna

Pokhrel

Singh

et al. 2020

Preprint

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Background Newly emerged COVID-19 has been shown to engage the host cell ACE2 through its spike protein receptor binding domain (RBD). Here we show that natural phytochemical from a medicinal herb, Withania somnifera, have distinct effects on viral RBD and host ACE2 receptor complex. Methods We employed molecular docking to screen thousands of phytochemicals against the ACE2-RBD complex, performed molecular dynamics (MD) simulation, and estimated the electrostatic component of binding free energy, along with the computation of salt bridge electrostatics. Results We report that W. somnifera compound, Withanone, docked very well in the binding interface of AEC2-RBD complex, and was found to move slightly towards the interface centre on simulation. Withanone significantly decreased electrostatic component of binding free energies of ACE2-RBD complex. Two salt bridges were also identified at the interface; incorporation of Withanone destabilized these salt bridges and decreased their occupancies. We postulate, such an interruption of electrostatic interactions between the RBD and ACE2 would block or weaken COVID-19 entry and its subsequent infectivity. Conclusion Our data, for the first time, show that natural phytochemicals could well be the viable options for controlling COVID-19 entry into host cells, and W. somnifera may be the first choice of herbs in these directions to curb the COVID-19 infectivity.

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“…3CLpro, PLpro, and spike protein in COVID-19 infection. Withania somnifera is itself is an anti-viral agent [7] and also recorded as the immune booster [8] in the ayurvedic medicine and multiple scienti c literatures. Further, it composes withanolides as major components that are popular in increasing the immune system [9], are anti-viral [10], and act as anti-in ammatory [11].…”

Section: Introductionmentioning

confidence: 99%

Withanolides from Withania somnifera as an immune booster and their therapeutic option against COVID-19

Khanal

Patil

Pasha

et al. 2020

Preprint

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Aim: The present study aimed to investigate the withanolides as an immune system booster and anti-viral agents against the coronavirus.Materials and Methods: Reported withanolides from Withinana somnifera were retrieved from the open-source database i.e. ChEBI, PCIDB and Dr. Duke's Phytochemical and Ethnobotanical Databases. Their protein-based targets were predicted using DigepPred and the protein-protein interaction was evaluated using STRING. Similarly, the drug-likeness score of individual compounds was predicted using MolSoft and intestinal absorptivity was predicted using the boiled-egg model. The network among the compounds, proteins, and modulated pathways was constructed using Cytoscape and the docking was performed using autodock4.0.Results: Withanoloid Q was predicted to modulate the highest number of proteins, showed positive human intestinal absorption and had the highest druglikeness score. Similarly, combined network interaction identified withanolide Q to target the highest number of proteins; RAC1 was majorly modulated and regulating Fluid shear stress and atherosclerosis as a majorly regulated pathway. Similarly, Withanolide D and Withanolide G were predicted to have the better binding affinity with PLpro, Withanolide M with 3clpro, and Withanolide M with spike protein based on binding energy and number of hydrogen bond interactions. Conclusion: Among the multiple withanolides from Withania somnifera, withanolide-D, -G, -M, and -Q were predicted as a lead hit based on druglikeness score, modulated proteins, and docking score to boost immune system and inhibit the COVID infection.

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Promising Anti-influenza Properties of Active Constituent of Withania somnifera Ayurvedic Herb in Targeting Neuraminidase of H1N1 Influenza: Computational Study

Cited by 67 publications

References 37 publications

Potential Phytochemical Inhibitors of the Coronavirus RNA Dependent RNA Polymerase: A Molecular Docking Study

Potential Phytochemical Inhibitors of the Coronavirus RNA Dependent RNA Polymerase: A Molecular Docking Study

Withanone from Withania somnifera May Inhibit Novel Coronavirus (COVID-19) Entry by Disrupting Interactions between Viral S-Protein Receptor Binding Domain and Host ACE2 Receptor

Withanolides from Withania somnifera as an immune booster and their therapeutic option against COVID-19

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