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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Ferraz, Witor Ribeiro [1] ; Gomes, Renan Augusto [1] ; Novaes, Andre Luis [1] ; Goulart Trossini, Gustavo Henrique [1]
Total Authors: 4
Affiliation:
[1] Univ Sao Paulo, Fac Ciencias Farmaceut, Ave Prof Lineu Prestes 580, BR-05508000 Sao Paulo, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Future Medicinal Chemistry; v. 12, n. 20 AUG 2020.
Web of Science Citations: 7
Abstract

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)

FAPESP's process: 17/25543-8 - Medicinal Chemistry strategies (LBDD and SBDD) in the search of tripanomatides sirtuin 2 inhibitors
Grantee:Gustavo Henrique Goulart Trossini
Support Opportunities: Regular Research Grants