دورية أكاديمية
أعرض في EDS

Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).

التفاصيل البيبلوغرافية
العنوان: Flavonoid glycosides and their putative human metabolites as potential inhibitors of the SARS-CoV-2 main protease (Mpro) and RNA-dependent RNA polymerase (RdRp).
المؤلفون: da Silva FMA; Universidade Federal do Amazonas, Centro de Apoio Multidisciplinar, Central Analítica, Manaus, AM, Brasil., da Silva KPA; Secretaria Municipal de Saúde, Prefeitura de Itabirito, Itabirito, MG, Brasil., de Oliveira LPM; Universidade Federal do Amazonas, Centro de Apoio Multidisciplinar, Central Analítica, Manaus, AM, Brasil., Costa EV; Universidade Federal do Amazonas, Departamento de Química, Manaus, AM, Brasil., Koolen HH; Universidade do Estado do Amazonas, Grupo de Pesquisa em Metabolômica e Espectrometria de Massas, Manaus, AM, Brasil., Pinheiro MLB; Universidade Federal do Amazonas, Centro de Apoio Multidisciplinar, Central Analítica, Manaus, AM, Brasil., de Souza AQL; Universidade Federal do Amazonas, Centro de Apoio Multidisciplinar, Central Analítica, Manaus, AM, Brasil.; Universidade Federal do Amazonas, Faculdade de Ciências Agrárias, Manaus, AM, Brasil., de Souza ADL; Universidade Federal do Amazonas, Centro de Apoio Multidisciplinar, Central Analítica, Manaus, AM, Brasil.; Universidade Federal do Amazonas, Departamento de Química, Manaus, AM, Brasil.
المصدر: Memorias do Instituto Oswaldo Cruz [Mem Inst Oswaldo Cruz] 2020 Sep 30; Vol. 115, pp. e200207. Date of Electronic Publication: 2020 Sep 30 (Print Publication: 2020).
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Instituto Oswaldo Cruz Country of Publication: Brazil NLM ID: 7502619 Publication Model: eCollection Cited Medium: Internet ISSN: 1678-8060 (Electronic) Linking ISSN: 00740276 NLM ISO Abbreviation: Mem Inst Oswaldo Cruz Subsets: MEDLINE
أسماء مطبوعة: Original Publication: Rio de Janeiro : Instituto Oswaldo Cruz
مواضيع طبية MeSH: Betacoronavirus/*drug effects , Flavonoids/*pharmacology , Glycosides/*pharmacology , RNA-Dependent RNA Polymerase/*antagonists & inhibitors , Viral Nonstructural Proteins/*antagonists & inhibitors, COVID-19 ; Coronavirus 3C Proteases ; Coronavirus Infections ; Cysteine Endopeptidases ; Humans ; Molecular Docking Simulation ; Pandemics ; Pneumonia, Viral ; SARS-CoV-2
مستخلص: Background: Since the World Health Organization (WHO) declared Coronavirus disease 2019 (COVID-19) to be a pandemic infection, important severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) non-structural proteins (nsp) have been analysed as promising targets in virtual screening approaches. Among these proteins, 3-chymotrypsin-like cysteine protease (3CLpro), also named main protease, and the RNA-dependent RNA polymerase (RdRp), have been identified as fundamental targets due to its importance in the viral replication stages.
Objectives: To investigate, in silico, two of the most abundant flavonoid glycosides from Dysphania ambrosioides; a medicinal plant found in many regions of the world, along with some of the putative derivatives of these flavonoid glycosides in the human organism as potential inhibitors of the SARS-CoV-2 3CLpro and RdRp.
Methods: Using a molecular docking approach, the interactions and the binding affinity with SARS-CoV-2 3CLpro and RdRp were predicted for quercetin-3-O-rutinoside (rutin), kaempferol-3-O-rutinoside (nicotiflorin) and some of their glucuronide and sulfate derivatives.
Findings: Docking analysis, based on the crystal structure of 3CLpro and RdRp, indicated rutin, nicotiflorin, and their glucuronide and sulfate derivatives as potential inhibitors for both proteins. Also, the importance of the hydrogen bond and π-based interactions was evidenced for the presumed active sites.
Main Conclusions: Overall, these results suggest that both flavonoid glycosides and their putative human metabolites can play a key role as inhibitors of the SARS-CoV-2 3CLpro and RdRp. Obviously, further researches, mainly in vitro and in vivo experiments, are necessary to certify the docking results reported here, as well as the adequate application of these substances. Furthermore, it is necessary to investigate the risks of D. ambrosioides as a phytomedicine for use against COVID-19.
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المشرفين على المادة: 0 (Flavonoids)
0 (Glycosides)
0 (Viral Nonstructural Proteins)
EC 2.7.7.48 (RNA-Dependent RNA Polymerase)
EC 3.4.22.- (Cysteine Endopeptidases)
EC 3.4.22.28 (Coronavirus 3C Proteases)
تواريخ الأحداث: Date Created: 20201007 Date Completed: 20201009 Latest Revision: 20240329
رمز التحديث: 20240329
مُعرف محوري في PubMed: PMC7534957
DOI: 10.1590/0074-02760200207
PMID: 33027419
قاعدة البيانات: MEDLINE
الوصف
تدمد:1678-8060
DOI:10.1590/0074-02760200207