High-throughput crystallographic fragment screening of Zika virus NS3 Helicase.

Autor: Godoy AS; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil.; ASAP Discovery Consortium: asapdiscovery.org., Mesquita NCMR; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Noske GD; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Gawriljuk VO; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., Lithgo RM; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Balcomb BH; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Aschenbrenner JC; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Tomlinson CWE; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Winokan M; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Scheen J; Open Molecular Sciences Foundation, Davis, CA 95618, USA.; ASAP Discovery Consortium: asapdiscovery.org., Marples PG; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Chandran AV; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Ni X; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Thompson W; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Fairhead M; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Fearon D; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Koekemoer L; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Xavier ME; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org., Walsh M; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; ASAP Discovery Consortium: asapdiscovery.org., Oliva G; São Carlos Institute of Physics, University of São Paulo, Av. João Dagnone, 1100 - Jardim Santa Angelina, São Carlos, 13563-120, Brazil., von Delft F; Diamond Light Source, Harwell Science and Innovation Campus, Fermi Ave, Didcot OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Fermi Ave, Didcot, OX11 0FA, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine Research Building, Old Road Campus, Headington, Oxford, OX3 7FZ, UK.; ASAP Discovery Consortium: asapdiscovery.org.

Publikováno v: BioRxiv : the preprint server for biology [bioRxiv] 2024 Apr 29. Date of Electronic Publication: 2024 Apr 29.

Natural Compounds as Non-Nucleoside Inhibitors of Zika Virus Polymerase through Integration of In Silico and In Vitro Approaches.

Autor: Ramos PRPDS; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil., Mottin M; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil., Lima CS; Laboratory of Antibiotics and Chemotherapeutics (LAC), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), Sao José do Rio Preto 15054-000, Brazil., Assis LR; Laboratory of Antibiotics and Chemotherapeutics (LAC), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), Sao José do Rio Preto 15054-000, Brazil., de Oliveira KZ; LaBEFar-Laboratory of Structural Biology and Drugs, Institute of Physics of São Carlos, University of São Paulo, Sao Carlos 13563-120, Brazil., Mesquita NCMR; LaBEFar-Laboratory of Structural Biology and Drugs, Institute of Physics of São Carlos, University of São Paulo, Sao Carlos 13563-120, Brazil., Cassani NM; Laboratory of Antiviral Research, Institute of Biomedical Science, Federal University of Uberlandia, Uberlandia 38405-302, Brazil., Santos IA; Laboratory of Antiviral Research, Institute of Biomedical Science, Federal University of Uberlandia, Uberlandia 38405-302, Brazil., Borba JVVB; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil., Fiaia Costa VA; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil., Neves BJ; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil., Guido RVC; LaBEFar-Laboratory of Structural Biology and Drugs, Institute of Physics of São Carlos, University of São Paulo, Sao Carlos 13563-120, Brazil., Oliva G; LaBEFar-Laboratory of Structural Biology and Drugs, Institute of Physics of São Carlos, University of São Paulo, Sao Carlos 13563-120, Brazil., Jardim ACG; Laboratory of Antiviral Research, Institute of Biomedical Science, Federal University of Uberlandia, Uberlandia 38405-302, Brazil., Regasini LO; Laboratory of Antibiotics and Chemotherapeutics (LAC), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), Sao José do Rio Preto 15054-000, Brazil., Andrade CH; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmácia, Universidade Federal de Goiás, Goiania 74605-170, Brazil.

Publikováno v: Pharmaceuticals (Basel, Switzerland) [Pharmaceuticals (Basel)] 2022 Nov 30; Vol. 15 (12). Date of Electronic Publication: 2022 Nov 30.

Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins.

Autor: Mottin M; Laboratory of Molecular Modeling and Drug Design, LabMol, Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil; Laboratório de Interação Patógeno-Hospedeiro, Instituto de Ciências Biológicas, Universidade de Brasília, Brasília, Brazil., Caesar LK; Department of Chemistry & Biochemistry, University of North Carolina Greensboro, NC, USA., Brodsky D; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA., Mesquita NCMR; São Carlos Institute of Physics, University of São Paulo, São Carlos, SP, Brazil., de Oliveira KZ; São Carlos Institute of Physics, University of São Paulo, São Carlos, SP, Brazil., Noske GD; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA., Sousa BKP; Laboratory of Molecular Modeling and Drug Design, LabMol, Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil., Ramos PRPS; Laboratory of Molecular Modeling and Drug Design, LabMol, Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil., Jarmer H; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA., Loh B; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA., Zorn KM; Collaborations Pharmaceuticals, Inc, NC, USA., Foil DH; Collaborations Pharmaceuticals, Inc, NC, USA., Torres PM; Laboratório de Modelagem e Dinâmica Molecular, Instituto de Biofísica Carlos Chagas Filho, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil., Guido RVC; São Carlos Institute of Physics, University of São Paulo, São Carlos, SP, Brazil., Oliva G; São Carlos Institute of Physics, University of São Paulo, São Carlos, SP, Brazil., Scholle F; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA., Ekins S; Collaborations Pharmaceuticals, Inc, NC, USA., Cech NB; Department of Chemistry & Biochemistry, University of North Carolina Greensboro, NC, USA., Andrade CH; Laboratory of Molecular Modeling and Drug Design, LabMol, Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil. Electronic address: carolina@ufg.br., Laster SM; Department of Biological Sciences, and the Comparative Medicine Institute CAVE Program, North Carolina State University, Raleigh, NC, USA. Electronic address: smlaster@ncsu.edu.

Publikováno v: Bioorganic chemistry [Bioorg Chem] 2022 Mar; Vol. 120, pp. 105649. Date of Electronic Publication: 2022 Jan 31.

Flavonoids from Pterogyne nitens as Zika virus NS2B-NS3 protease inhibitors.

Autor: Lima CS; Laboratory of Antibiotics and Chemotherapeutics (LAQ), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), São José do Rio Preto, SP, Brazil., Mottin M; Laboratory of Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil., de Assis LR; Laboratory of Antibiotics and Chemotherapeutics (LAQ), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), São José do Rio Preto, SP, Brazil., Mesquita NCMR; Institute of Physics of São Carlos, University of São Paulo, São Carlos, SP, Brazil., Sousa BKP; Laboratory of Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil., Coimbra LD; Brazilian Biosciences National Laboratory (LNBio), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, SP, Brazil., Santos KB; Laboratory of Emerging Viruses (LEVE), Department of Genetics, Evolution, Microbiology and Immunology, Institute of Biology, University of Campinas (UNICAMP), Campinas, SP, Brazil., Zorn KM; Collaborations Pharmaceuticals, Inc., Raleigh, NC, United States., Guido RVC; Institute of Physics of São Carlos, University of São Paulo, São Carlos, SP, Brazil., Ekins S; Collaborations Pharmaceuticals, Inc., Raleigh, NC, United States., Marques RE; Brazilian Biosciences National Laboratory (LNBio), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, SP, Brazil., Proença-Modena JL; Laboratory of Emerging Viruses (LEVE), Department of Genetics, Evolution, Microbiology and Immunology, Institute of Biology, University of Campinas (UNICAMP), Campinas, SP, Brazil., Oliva G; Institute of Physics of São Carlos, University of São Paulo, São Carlos, SP, Brazil., Andrade CH; Laboratory of Molecular Modeling and Drug Design (LabMol), Faculdade de Farmácia, Universidade Federal de Goiás, Goiânia, GO, Brazil. Electronic address: carolina@ufg.br., Regasini LO; Laboratory of Antibiotics and Chemotherapeutics (LAQ), Institute of Biosciences, Humanities and Exact Sciences, São Paulo State University (Unesp), São José do Rio Preto, SP, Brazil. Electronic address: luis.regasini@unesp.br.

Publikováno v: Bioorganic chemistry [Bioorg Chem] 2021 Apr; Vol. 109, pp. 104719. Date of Electronic Publication: 2021 Feb 11.