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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

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Kandagalla, S., Rimac, H., Krishnamoorthy, G., Novak, J., Grishina, M. i 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 i 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]. 02.06.2022. [pristupljeno 22.11.2024.];10. doi: 10.7717/peerj.13374

S. Kandagalla, H. Rimac, G. Krishnamoorthy, J. Novak, M. Grishina i 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, Lipanj 2022. [Online]. Dostupno na: https://urn.nsk.hr/urn:nbn:hr:193:326829. [Citirano: 22.11.2024.]

Za citiranje koristite ovu mrežnu adresu: https://urn.nsk.hr/urn:nbn:hr:193:326829
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Naslov (engleski)Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches
AutorShivananada Kandagalla
AutorHrvoje Rimac
AutorGurushankar Krishnamoorthy
AutorJurica Novak
AutorMaria Grishina
AutorVladimir Potemkin
Autorova ustanovaSveučilište u Rijeci
(Fakultet biotehnologije i razvoja lijekova)
Znanstveno / umjetničko
područje, polje i grana		PRIRODNE ZNANOSTI
Kemija
Teorijska kemija
Sažetak (engleski)
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.
Ključne riječi (engleski)
Jezikengleski
Vrsta publikacijeZnanstveni rad - Izvorni znanstveni rad
Status objaveObjavljen
Vrsta recenzijeRecenziran - međunarodna recenzija
Verzija publikacijeObjavljena verzija rada (izdavačev PDF)
Naslov časopisaPeerJ
Brojčani podacivol. 10, e13374
BPC1395 USD
p-ISSN2167-8359
DOIhttps://doi.org/10.7717/peerj.13374
URN:NBNurn:nbn:hr:193:326829
Datum objave publikacije2022-06-02
URL dokumentahttps://peerj.com/articles/13374
Vrsta resursaTekst
Prava pristupaOtvoreni pristup
Uvjeti korištenjaIkona licence Zaštićeno autorskim pravom.
Datum i vrijeme pohrane2022-09-01 14:35:47