Data/hora: 09/06/2024 02:30:09

Biblioteca(s): | Embrapa Agricultura Digital.
Data corrente: | 08/01/2018
Data da última atualização: | 07/01/2020
Autoria: | VILLALTA-ROMERO, F.; BORRO, l.; MANDIC, B.; ESCALANTE, T.; RUCAVADO, A.; GUTIÉRREZ, J. M.; NESHICH, G.; TASIC, L.
Afiliação: | FABIAN VILLALTA-ROMERO, Unicamp; LUIZ BORRO, Unicamp; BORIS MANDIC, University of Belgrade, Belgrade; TERESA ESCALANTE, Universidad de Costa Rica, San José; ALEXANDRA RUCAVADO, Universidad de Costa Rica, San José; JOSE MARÍA GUTIÉRREZ, Universidad de Costa Rica, San José; GORAN NESIC, CNPTIA; LJUBICA TASIC, Unicamp.
Título: | Discovery of small molecule inhibitors for the snake venom metalloprotease BaP1 using in silico and in vitro tests.
Ano de publicação: | 2017
Fonte/Imprenta: | Bioorganic & Medicinal Chemistry Letters, v. 27, p. 2018-2022, 2017.
Idioma: | Inglês
Conteúdo: | Snakebites 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 BaP1.
Palavras-Chave: | Discovery; Metaloprotease; Moléculas; Molecule; Snake venoms.
Thesaurus Nal: | Metalloproteinases.
Categoria do assunto: | X Pesquisa, Tecnologia e Engenharia
Registro original: | Embrapa Agricultura Digital (CNPTIA)
Exemplares: | CNPTIA - (19571-1) - UPC - AP - DD -  -  -  - DIS