Molecular Docking Studies of Curcumin Analogues against SARS-CoV-2 Spike Protein

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dc.contributor.authorNogueira, Jéssica R.
dc.contributor.authorVerza, Flávia A.
dc.contributor.authorNishimura, Felipe
dc.contributor.authorDas, Umashankar
dc.contributor.authorCaruso, Ícaro P. [UNESP]
dc.contributor.authorFachin, Ana L.
dc.contributor.authorDimmock, Jonathan R.
dc.contributor.authorMarins, Mozart
dc.contributor.institutionUniversidade de Ribeirão Preto
dc.contributor.institutionCiência e Tecnologia do Sul de Minas (IFSULDEMINAS)
dc.contributor.institutionUniversity of Saskatchewan
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversidade Federal do Rio de Janeiro (UFRJ)
dc.date.accessioned2022-04-29T08:33:12Z
dc.date.available2022-04-29T08:33:12Z
dc.date.issued2021-01-01
dc.description.abstractSevere acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) is the etiologic agent of the current pandemic of coronavirus disease 2019 (COVID-19) that has inflicted the loss of thousands of lives worldwide. The coronavirus surface spike (S) glycoprotein is a class I fusion with a S1 domain which is attached to the human angiotensin converting enzyme 2 (ACE2) receptor, and a S2 domain which enables fusion with the host cell membrane and internalization of the virus. Curcumin has been suggested as a potential drug to control inflammation and as a potential inhibitor of S protein, but its therapeutic effects are hampered by poor bioavailability. We performed a molecular docking and dynamic study using 94 curcumin analogues designed to have improved metabolic stability against the SARS-CoV-2 spike protein and compared their affinity with curcumin and other potential inhibitors. The docking analysis suggested that the S2 domain is the main target of these compounds and compound 2606 displayed a higher binding affinity (-9.6 kcal mol-1) than curcumin (-6.8 kcal mol-1) and the Food and Drug Administration (FDA) approved drug hydroxychloroquine (-6.3 kcal mol-1). Further additional validation in vitro and in vivo of these compounds against SARS-CoV-2 may provide insights into the development of a drug that prevents virus entry into host cells.en
dc.description.affiliationaUnidade de Biotecnologia Universidade de Ribeirão Preto
dc.description.affiliationInstituto Federal de Educação Ciência e Tecnologia do Sul de Minas (IFSULDEMINAS)
dc.description.affiliationCollege of Pharmacy and Nutrition University of Saskatchewan, 110 Science Place
dc.description.affiliationCentro Multiusuário de Inovação Biomolecular (CMIB) Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (Unesp)
dc.description.affiliationDepartamento de Física Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (Unesp)
dc.description.affiliationCentro Nacional de Ressonância Magnética Nuclear Jiri Jonas Instituto de Bioquímica Médica Leopoldo de Meis (IBqM) e Centro Nacional de Biologia Estrutural e Bioimagem (CENABIO) Universidade Federal do Rio de Janeiro (UFRJ)
dc.description.affiliationgCurso de Medicina Universidade de Ribeirão Preto
dc.description.affiliationCurso de Ciências Farmacêuticas Universidade de Ribeirão Preto
dc.description.affiliationUnespCentro Multiusuário de Inovação Biomolecular (CMIB) Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (Unesp)
dc.description.affiliationUnespDepartamento de Física Instituto de Biociências Letras e Ciências Exatas Universidade Estadual Paulista (Unesp)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdFAPESP: 18/50008-1
dc.description.sponsorshipIdFAPESP: 19/03074-1
dc.format.extent1943-1955
dc.identifierhttp://dx.doi.org/10.21577/0103-5053.20210085
dc.identifier.citationJournal of the Brazilian Chemical Society, v. 32, n. 10, p. 1943-1955, 2021.
dc.identifier.doi10.21577/0103-5053.20210085
dc.identifier.issn1678-4790
dc.identifier.issn0103-5053
dc.identifier.scopus2-s2.0-85115330048
dc.identifier.urihttp://hdl.handle.net/11449/229556
dc.language.isoeng
dc.relation.ispartofJournal of the Brazilian Chemical Society
dc.sourceScopus
dc.subjectCoronavirus
dc.subjectCOVID-19
dc.subjectCurcumin
dc.subjectMolecular docking
dc.subjectSARS
dc.titleMolecular Docking Studies of Curcumin Analogues against SARS-CoV-2 Spike Proteinen
dc.typeArtigo

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