Academic Journal
Withasomniferol C, a new potential SARS-CoV-2 main protease inhibitor from the Withania somnifera plant proposed by in silico approaches
| العنوان: | 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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| المؤلفون: | Kandagalla, Shivananada, Rimac, Hrvoje, Krishnamoorthy, Gurushankar, Novak, Jurica, Grishina, Maria, Potemkin, Vladimir |
| المصدر: | PeerJ ; Volume 10 ; ISSN 2167-8359 (Print) ; https://peerj.com/articles/13374 |
| سنة النشر: | 2022 |
| المجموعة: | Repository of the University of Rijeka |
| مصطلحات موضوعية: | SARS-CoV-2, Indian ginseng, AlteQ, 3C-like proteinase, Complementarity principle, Withania somnifera, PRIRODNE ZNANOSTI. Kemija. Teorijska kemija, NATURAL SCIENCES. Chemistry. Theoretical Chemistry |
| الوصف: | 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. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| Relation: | Sveučilište u Rijeci. Odjel za biotehnologiju.; University of Rijeka. Department of Biotechnology.; https://www.unirepository.svkri.uniri.hr/islandora/object/biotechri:740; https://urn.nsk.hr/urn:nbn:hr:193:326829; https://www.unirepository.svkri.uniri.hr/islandora/object/biotechri:740/datastream/FILE0 |
| الاتاحة: | https://www.unirepository.svkri.uniri.hr/islandora/object/biotechri:740 https://urn.nsk.hr/urn:nbn:hr:193:326829 https://www.unirepository.svkri.uniri.hr/islandora/object/biotechri:740/datastream/FILE0 |
| Rights: | info:eu-repo/semantics/openAccess ; http://rightsstatements.org/vocab/InC/1.0/ |
| رقم الانضمام: | edsbas.E20E749C |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |