prikaz prve stranice dokumenta Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches
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Scientific paper - Original scientific paper
Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches
PeerJ, 10 (2022); e13374. https://doi.org/10.7717/peerj.13374
Kandagalla, Shivananada; Rimac, Hrvoje; Krishnamoorthy, Gurushankar; Novak, Jurica; Grishina, Maria; Potemkin, Vladimir

Institutional repository: Repository of the University of Rijeka, Faculty of Biotechnology and Drug Development

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Kandagalla, S., Rimac, H., Krishnamoorthy, G., Novak, J., Grishina, M. & Potemkin, V. (2022). Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches. PeerJ, 10.. doi: 10.7717/peerj.13374

Kandagalla, Shivananada, et al. "Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches." PeerJ, vol. 10, 2022. https://doi.org/10.7717/peerj.13374

Kandagalla, Shivananada, Hrvoje Rimac, Gurushankar Krishnamoorthy, Jurica Novak, Maria Grishina and Vladimir Potemkin. "Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches." PeerJ 10 (2022). https://doi.org/10.7717/peerj.13374

Kandagalla, S., et al. (2022) 'Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches', PeerJ, 10. doi: 10.7717/peerj.13374

Kandagalla S, Rimac H, Krishnamoorthy G, Novak J, Grishina M, Potemkin V. Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches. PeerJ [Internet]. 2022 June 02 [cited 2024 November 28];10. doi: 10.7717/peerj.13374

S. Kandagalla, H. Rimac, G. Krishnamoorthy, J. Novak, M. Grishina and V. Potemkin, "Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches", PeerJ, vol. 10, June 2022. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:193:326829. [Accessed: 28 November 2024]

Metadata
Title (english)Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches
AuthorShivananada Kandagalla
AuthorHrvoje Rimac
AuthorGurushankar Krishnamoorthy
AuthorJurica Novak
AuthorMaria Grishina
AuthorVladimir Potemkin
Author's institutionUniversity of Rijeka
(Faculty of Biotechnology and Drug Development)
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Theoretical Chemistry
Abstract (english)
Exploring potent herbal medicine candidates is a promising strategy for combating a pandemic in the present global health crisis. In Ayurveda (a traditional medicine system in India), Withania somnifera (WS) is one of the most important herbs and it has been used for millennia as Rasayana (a type of juice) for its wide-ranging health benefits. WS phytocompounds display a broad spectrum of biological activities (such as antioxidant, anticancer and antimicrobial) modulate detoxifying enzymes, and enhance immunity. Inspired by the numerous biological actions of WS phytocompounds, the present investigation explored the potential of the WS phytocompounds against the SARS-CoV-2 main protease (3CLpro ). We selected 11 specific withanolide compounds, such as withaphysalin, withasomniferol, and withafastuosin, through manual literature curation against 3CLpro . A molecular similarity analysis showed their similarity with compounds that have an established inhibitory activity against the SARS-CoV-2. In silico molecular docking and molecular dynamics simulations elucidated withasomnif- erol C (WS11) as a potential candidate against SARS-CoV-2 3CLpro . Additionally, the present work also presents a new method of validating docking poses using the AlteQ method.
Keywords (english)
Languageenglish
Publication typeScientific paper - Original scientific paper
Publication statusPublished
Peer reviewPeer review - international
Publication versionPublished version
Journal titlePeerJ
Numberingvol. 10, e13374
BPC1395 USD
p-ISSN2167-8359
DOIhttps://doi.org/10.7717/peerj.13374
URN:NBNurn:nbn:hr:193:326829
Publication2022-06-02
Document URLhttps://peerj.com/articles/13374
Type of resourceText
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2022-09-01 14:35:47