Discovery Of Small Molecule Inhibitors For The Snake Venom Metalloprotease Bap1 Using In Silico And In Vitro Tests

dc.creatorVillalta-Romero
dc.creatorFabian; Borro
dc.creatorLuiz; Mandic
dc.creatorBoris; Escalante
dc.creatorTeresa; Rucavado
dc.creatorAlexandra; Gutierrez
dc.creatorJose Maria; Neshich
dc.creatorGoran; Tasic
dc.creatorLjubica
dc.date2017
dc.datemaio
dc.date2017-11-13T13:12:37Z
dc.date2017-11-13T13:12:37Z
dc.date.accessioned2018-03-29T05:50:48Z
dc.date.available2018-03-29T05:50:48Z
dc.identifierBioorganic & Medicinal Chemistry Letters. Pergamon-elsevier Science Ltd , v. 27, p. 2018 - 2022, 2017.
dc.identifier0960-894X
dc.identifier1464-3405
dc.identifierWOS:000399862800028
dc.identifier10.1016/j.bmcl.2017.03.007
dc.identifierhttp://www.sciencedirect.com/science/article/pii/S0960894X17302421?via%3Dihub
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/326911
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1363936
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionSnakebites represent an important public health problem, with a great number of victims with permanent sequelae or fatal outcomes, particularly in rural, agriculturally active areas. The snake venom metalloproteases (SVMPs) are the principal proteins responsible for some clinically-relevant effects, such as local and systemic hemorrhage, dermonecrosis, and myonecrosis. Because of the difficulties in neutralizing them rapidly and locally by antivenoms, the search and design of small molecules as inhibitors of SVMPs are proposed. The Bothrops asper metalloprotease P1 (BaP1) is hereby used as a target protein and by High Throughput Virtual Screening (HTVS) approach, the free access virtual libraries: ZINC, PubChem and ChEMBL, were searched for potent small molecule inhibitors. Results from the aforementioned approaches provided strong evidences on the structural requirements for the efficient BaP1 inhibition such as the presence of the pyrimidine-2,4,6-trione moiety. The two proposed compounds have also shown excellent results in performed in vitro interaction studies against BaPl. (C) 2017 Elsevier Ltd. All rights reserved.
dc.description27
dc.description9
dc.description2018
dc.description2022
dc.descriptionCoordenagdo de Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
dc.descriptionFundacdo de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP)
dc.descriptionOrganization for the Prohibition of Chemical Weapons (OPCW)
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.languageEnglish
dc.publisherPergamon-Elsevier Science LTD
dc.publisherOxford
dc.relationBioorganic & Medicinal Chemistry Letters
dc.rightsfechado
dc.sourceWOS
dc.subjectSnake Venom Metalloproteases
dc.subjectBap1
dc.subjectInhibitors
dc.subjectHigh Through Virtual Screening
dc.subjectIn Vitro Interaction Studies
dc.titleDiscovery Of Small Molecule Inhibitors For The Snake Venom Metalloprotease Bap1 Using In Silico And In Vitro Tests
dc.typeArtículos de revistas


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