Discovery of Non-Covalent Inhibitors for SARS-CoV-2 PLpro: Integrating Virtual Screening, Synthesis, and Experimental Validation.

Autor: Sousa BKP; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, Goiás 74690-900, Brazil., Mottin M; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, Goiás 74690-900, Brazil.; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., Seanego D; Holistic Drug Discovery and Development Centre (H3D), University of Cape Town, Cape Town 7701, South Africa., Jurisch CD; Holistic Drug Discovery and Development Centre (H3D), University of Cape Town, Cape Town 7701, South Africa., Rodrigues BSA; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., da Silva VLS; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., Andrade MA; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., Morais GS; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., Boerin DF; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil., Froes TQ; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil., Motta FN; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil.; Faculdade de Ceilândia, Universidade de Brasília, Brasília, Distrito Federal 73345-010, Brazil., Nonato MC; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratório de Cristalografia de Proteínas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil., Bastos IDM; Pathogen-Host Interface Laboratory, Department of Cell Biology, University of Brasilia, Brasilia 73345-010, Brazil., Chibale K; Holistic Drug Discovery and Development Centre (H3D), University of Cape Town, Cape Town 7701, South Africa.; South African Medical Research Council Drug Discovery and Development Research Unit, University of Cape Town, Cape Town 7701, South Africa.; Institute of Infectious Disease and Molecular Medicine, University of Cape Town, Cape Town 7701, South Africa., Gessner RK; Holistic Drug Discovery and Development Centre (H3D), University of Cape Town, Cape Town 7701, South Africa., Andrade CH; Center for the Research and Advancement in Fragments and Molecular Targets (CRAFT), Faculdade de Ciências Farmaceuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo 05508-070, Brazil.; Laboratory for Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, Goiás 74690-900, Brazil.; Center for Excellence in Artificial Intelligence (CEIA), Instituto de Informática, Universidade Federal de Goiás, Goiânia, Goiás 74690-900, Brazil.

Publikováno v: ACS medicinal chemistry letters [ACS Med Chem Lett] 2024 Dec 02; Vol. 15 (12), pp. 2140-2149. Date of Electronic Publication: 2024 Dec 02 (Print Publication: 2024).