Isolation, structural elucidation and molecular docking studies against SARS-CoV-2 main protease of new stigmastane-type steroidal glucosides isolated from the whole plants of Vernonia gratiosa
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pham Van Cong | - |
dc.contributor.author | Hoang Le Tuan Anh | - |
dc.contributor.author | Nguyen Quang Trung | - |
dc.contributor.author | Bui Quang Minh | - |
dc.contributor.author | Ngo Viet Duc | - |
dc.contributor.author | Nguyen Van Dan | - |
dc.contributor.author | Nguyen Minh Trang | - |
dc.contributor.author | Nguyen Viet Phong | - |
dc.contributor.author | Le Ba Vinh | - |
dc.contributor.author | Le Tuan Anh | - |
dc.contributor.author | Lee, Ki Yong | - |
dc.date.accessioned | 2022-04-02T10:41:19Z | - |
dc.date.available | 2022-04-02T10:41:19Z | - |
dc.date.created | 2022-04-01 | - |
dc.date.issued | 2022 | - |
dc.identifier.issn | 1478-6419 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/139509 | - |
dc.description.abstract | Phytochemical investigation of the whole plants of Vernonia gratiosa Hance. led in the isolation and identification of two new stigmastane-type steroidal glucosides (1-2), namely vernogratiosides A (1), and B (2). Their chemical structures were fully elucidated based on 1 D/2D NMR spectroscopic, HR-ESI-MS data analyses, and by producing derivatives by chemical reactions. The binding potential of the isolated compounds to replicase protein - main protease of SARS-CoV-2 were examined using the molecular docking simulations. Our results show that the isolated steroidal glucosides (1-2) bind to the substrate-binding site of SARS-CoV-2 main protease with binding affinities of -7.2 and -7.6 kcal/mol, respectively, as well as binding abilities equivalent to N3 inhibitor that has already been reported (-7.5 kcal/mol). | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | TAYLOR & FRANCIS LTD | - |
dc.subject | LEAVES | - |
dc.subject | INHIBITION | - |
dc.subject | SAPONINS | - |
dc.subject | DESIGN | - |
dc.subject | SARS | - |
dc.subject | PRO | - |
dc.title | Isolation, structural elucidation and molecular docking studies against SARS-CoV-2 main protease of new stigmastane-type steroidal glucosides isolated from the whole plants of Vernonia gratiosa | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Lee, Ki Yong | - |
dc.identifier.doi | 10.1080/14786419.2022.2042534 | - |
dc.identifier.scopusid | 2-s2.0-85124846787 | - |
dc.identifier.wosid | 000758845100001 | - |
dc.identifier.bibliographicCitation | NATURAL PRODUCT RESEARCH | - |
dc.relation.isPartOf | NATURAL PRODUCT RESEARCH | - |
dc.citation.title | NATURAL PRODUCT RESEARCH | - |
dc.type.rims | ART | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Pharmacology & Pharmacy | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Applied | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Medicinal | - |
dc.subject.keywordPlus | LEAVES | - |
dc.subject.keywordPlus | INHIBITION | - |
dc.subject.keywordPlus | SAPONINS | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | SARS | - |
dc.subject.keywordPlus | PRO | - |
dc.subject.keywordAuthor | Molecular docking | - |
dc.subject.keywordAuthor | SARS-CoV-2 main protease | - |
dc.subject.keywordAuthor | stigmastane-type steroidal glucoside | - |
dc.subject.keywordAuthor | Vernonia gratiosa | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
145 Anam-ro, Seongbuk-gu, Seoul, 02841, Korea+82-2-3290-2963
COPYRIGHT © 2021 Korea University. All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.