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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: anin silicorepurposing study

Texto completo
Autor(es):
Ferraz, Witor Ribeiro [1] ; Gomes, Renan Augusto [1] ; Novaes, Andre Luis [1] ; Goulart Trossini, Gustavo Henrique [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Sao Paulo, Fac Ciencias Farmaceut, Ave Prof Lineu Prestes 580, BR-05508000 Sao Paulo, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Future Medicinal Chemistry; v. 12, n. 20 AUG 2020.
Citações Web of Science: 7
Resumo

Aim:The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In this manner, drug repurposing is a suitable strategy, saving resources and time normally spent during regular drug discovery frameworks. Essential for viral replication, the main protease has been explored as a promising target for the drug discovery process.Materials \& methods:Our virtual screening pipeline relies on the known 3D properties of noncovalent ligands and features of crystalized complexes, applying consensus analyses in each step.Results:Two oral (bedaquiline and glibenclamide) and one buccal drug (miconazole) presented 3D similarity to known ligands, reasonable predicted binding modes and micromolar predicted binding affinity values.Conclusion:We identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors. (AU)

Processo FAPESP: 17/25543-8 - Estratégias de Química Medicinal (LBDD e SBDD) na busca de inibidores de Sirtuína 2 de tripanossomatídeos
Beneficiário:Gustavo Henrique Goulart Trossini
Linha de fomento: Auxílio à Pesquisa - Regular