Naslov
Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches

Autori
Kandagalla, Shivananada ; Rimac, Hrvoje ; Krishnamoorthy, Gurushankar ; Novak, Jurica ; Grishina, Maria ; Potemkin, Vladimir

Izvornik
PeerJ (2167-8359) 10 (2022); E13374, 26

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
3c-like proteinase ; alteq ; complementarity principle ; indian ginseng ; sars-cov-2

Sažetak
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 (3CL pro ). We selected 11 specific withanolide compounds, such as withaphysalin, withasomniferol, and withafastuosin, through manual literature curation against 3CL pro . 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 withasomniferol C (WS11) as a potential candidate against SARS-CoV-2 3CL pro . Additionally, the present work also presents a new method of validating docking poses using the AlteQ method.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biotehnologija u biomedicini (prirodno područje, biomedicina i zdravstvo, biotehničko područje)

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