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

Autor(es)

Ferraz, Witor Ribeiro ^[1] ; Gomes, Renan Augusto ^[1] ; Novaes, Andre Luis ^[1] ; Goulart Trossini, Gustavo Henrique ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Fac Ciencias Farmaceut, Ave Prof Lineu Prestes 580, BR-05508000 Sao Paulo, SP - Brazil

• 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
• Modalidade de apoio: Auxílio à Pesquisa - Regular