المؤلفون: Alexandrino AV; Laboratório de Bioquímica e Biologia Molecular Aplicada (LBBMA), Departamento de Genética e Evolução, Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil.; Programa de Pós-Graduação em Biotecnologia (PPGBiotec), Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil., Barcelos MP; Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo, Brazil., Federico LB; Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo, Brazil., da Silva TG; Departamento de Pesquisa e Desenvolvimento, Fundo de Defesa da Citricultura, Fundecitrus, Araraquara, São Paulo, Brazil., Cavalca LB; Departamento de Bioquímica e Microbiologia, Instituto de Biociências, UNESP, Universidade Estadual Paulista, Rio Claro, São Paulo, Brazil., de Moraes CHA; Laboratório de Bioquímica e Biologia Molecular Aplicada (LBBMA), Departamento de Genética e Evolução, Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil., Ferreira H; Departamento de Bioquímica e Microbiologia, Instituto de Biociências, UNESP, Universidade Estadual Paulista, Rio Claro, São Paulo, Brazil., Taft CA; Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brazil., Behlau F; Departamento de Pesquisa e Desenvolvimento, Fundo de Defesa da Citricultura, Fundecitrus, Araraquara, São Paulo, Brazil., de Paula Silva CHT; Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, São Paulo, Brazil., Novo-Mansur MTM; Laboratório de Bioquímica e Biologia Molecular Aplicada (LBBMA), Departamento de Genética e Evolução, Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil.; Programa de Pós-Graduação em Biotecnologia (PPGBiotec), Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil.; Programa de Pós-Graduação em Genética Evolutiva e Biologia Molecular (PPGGEv), Universidade Federal de São Carlos, São Carlos, São Paulo, Brazil.

المصدر: Microbiology spectrum [Microbiol Spectr] 2024 Jun 04; Vol. 12 (6), pp. e0367323. Date of Electronic Publication: 2024 May 09.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: ASM Press Country of Publication: United States NLM ID: 101634614 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2165-0497 (Electronic) Linking ISSN: 21650497 NLM ISO Abbreviation: Microbiol Spectr Subsets: MEDLINE

مواضيع طبية MeSH: Xanthomonas*/enzymology , Xanthomonas*/genetics , Xanthomonas*/pathogenicity , Citrus*/microbiology , Plant Diseases*/microbiology , Bacterial Proteins*/metabolism , Bacterial Proteins*/genetics, Nucleotidyltransferases/metabolism ; Nucleotidyltransferases/genetics ; Biofilms/growth & development ; Virulence

SCR Organism: Xanthomonas citri

المؤلفون: Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brasil., Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, SP, Brazil., Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brasil., Lopes CD; Departamento de Análises Clínicas, Toxicológicas e Bromatológicas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil., de Albuquerque S; Departamento de Análises Clínicas, Toxicológicas e Bromatológicas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil., da Silva CHTP; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brasil.; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, SP, Brazil.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023; Vol. 41 (23), pp. 13844-13856. Date of Electronic Publication: 2023 Feb 24.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: Trypanosoma cruzi* , Chagas Disease*/drug therapy, Humans ; Molecular Dynamics Simulation ; Proteasome Endopeptidase Complex/metabolism ; Proteasome Endopeptidase Complex/pharmacology ; Proteasome Endopeptidase Complex/therapeutic use ; Molecular Docking Simulation ; Ligands

المؤلفون: Neto RAM; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil., Santos CBR; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil., Henriques SVC; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil., Machado LO; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil., Cruz JN; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil., da Silva CHTP; Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, Brasil., Federico LB; Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, Brasil., Oliveira EHC; Instituto Evandro Chagas, Ananindeua, Pará, Brasil., de Souza MPC; Instituto Evandro Chagas, Ananindeua, Pará, Brasil., da Silva PNB; Colegiado de Química, Universidade Federal do Amapá, Macapá, Brasil., Taft CA; Centro Brasileiro de Pesquisas Físicas, Urca, Rio de Janeiro, Brasil., Ferreira IM; Colegiado de Química, Universidade Federal do Amapá, Macapá, Brasil., Gomes MRF; Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá, Brasil.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2022 Mar; Vol. 40 (5), pp. 2204-2216. Date of Electronic Publication: 2020 Nov 04.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: Antineoplastic Agents*/chemistry , Antineoplastic Agents*/pharmacology , Chalcones*/chemistry , Chalcones*/pharmacology, Cell Line, Tumor ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Molecular Structure ; Structure-Activity Relationship

المؤلفون: Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil. Electronic address: lbfederico@usp.br., Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil., Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil., Francischini IAG; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil., Barcelos MP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil., Dos Santos CBR; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá, AP, 68902-280, Brazil., Costa LT; MolMod-CS, Institute of Chemistry, Federal Fluminense University, Outeiro de São João Batista, Niterói, Rio de Janeiro, Brazil., Campos Rosa JM; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Institute of Biosanitary Research Ibs. GRANADA, University of Granada, 18071, Spain., de Paula da Silva CHT; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. Do Café, S/n, Ribeirão Preto, SP, 14040-903, Brazil; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901, Ribeirão Preto, SP, Brazil.

المصدر: Computers in biology and medicine [Comput Biol Med] 2021 Oct; Vol. 137, pp. 104817. Date of Electronic Publication: 2021 Aug 28.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: United States NLM ID: 1250250 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0534 (Electronic) Linking ISSN: 00104825 NLM ISO Abbreviation: Comput Biol Med Subsets: MEDLINE

مواضيع طبية MeSH: Colchicine* , Molecular Dynamics Simulation*, Binding Sites ; Molecular Docking Simulation ; Tubulin Modulators/pharmacology

المؤلفون: Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP, 14040-903, Brazil., Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, 14040-901, Brazil., da Silva Hage-Melim LI; Laboratory of Pharmaceutical & Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil., Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, 14040-901, Brazil., Barcelos MP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP, 14040-903, Brazil., Galindo Francischini IA; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP, 14040-903, Brazil., Tomich de Paula da Silva CH; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP, 14040-903, Brazil.; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, 14040-901, Brazil.

المصدر: Future medicinal chemistry [Future Med Chem] 2021 Aug; Vol. 13 (16), pp. 1353-1366. Date of Electronic Publication: 2021 Jun 25.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Future Science Country of Publication: England NLM ID: 101511162 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1756-8927 (Electronic) Linking ISSN: 17568919 NLM ISO Abbreviation: Future Med Chem Subsets: MEDLINE

مواضيع طبية MeSH: COVID-19 Drug Treatment*, Antiviral Agents/*chemistry , Protease Inhibitors/*chemistry , SARS-CoV-2/*drug effects , Small Molecule Libraries/*chemistry , Viral Proteases/*metabolism, Antiviral Agents/pharmacology ; Databases, Chemical ; Drug Evaluation, Preclinical ; Humans ; Ligands ; Molecular Docking Simulation ; Molecular Structure ; Protease Inhibitors/pharmacology ; Protein Binding ; Small Molecule Libraries/pharmacology ; Structure-Activity Relationship

المؤلفون: Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil., Borges RS; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil., Santos KLB; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil., Federico LB; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil., Francischini IAG; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil., Gomes SQ; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil., Barcelos MP; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil., Silva RC; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil., Santos CBR; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório de Modelagem em Química Computacional, Departamento de Ciências Biológicas e da Saúde, Universidade Federal do Amapá, Macapá 68902-280, AP, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil., Silva CHTP; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto 14040-901, SP, Brazil.; Programa de Pós-Graduação em Química Medicinal e Modelagem Molecular, Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém 66075-110, PA, Brazil.; Laboratório Computacional de Química Farmacêutica, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Ribeirão Preto 14040-903, SP, Brazil.

المصدر: International journal of molecular sciences [Int J Mol Sci] 2021 Jul 31; Vol. 22 (15). Date of Electronic Publication: 2021 Jul 31.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

مواضيع طبية MeSH: Allosteric Site* , Molecular Docking Simulation*, Glycogen Synthase Kinase 3 beta/*chemistry , Neuroprotective Agents/*pharmacology, Allosteric Regulation ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Glycogen Synthase Kinase 3 beta/antagonists & inhibitors ; Glycogen Synthase Kinase 3 beta/metabolism ; Humans ; Neuroprotective Agents/chemistry ; Protein Binding

المؤلفون: Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP 14040-903, Brazil. Electronic address: lbfederico@usp.br., Silva GM; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil., de Fraga Dias A; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Figueiró F; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil; Department of Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Battastini AMO; Graduate Program in Biological Sciences: Biochemistry, Institute of Health Sciences, Federal University of Rio Grande do Sul, Av. Ramiro Barcelos, 2600-Anexo, Porto Alegre, RS 90035-003, Brazil., Dos Santos CBR; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá, AP 68902-280, Brazil., Costa LT; MolMod-CS, Institute of Chemistry, Federal Fluminense University, Outeiro de São João Batista, Niterói, Rio de Janeiro, Brazil., Rosa JMC; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Institute of Biosanitary Research ibs. GRANADA, University of Granada, 18071, Spain., de Paula da Silva CHT; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Av. do Café, s/n, Ribeirão Preto, SP 14040-903, Brazil; Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil.

المصدر: International journal of biological macromolecules [Int J Biol Macromol] 2020 Dec 15; Vol. 165 (Pt B), pp. 3040-3050. Date of Electronic Publication: 2020 Oct 22.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 7909578 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0003 (Electronic) Linking ISSN: 01418130 NLM ISO Abbreviation: Int J Biol Macromol Subsets: MEDLINE

مواضيع طبية MeSH: Antineoplastic Agents/*pharmacology , Neoplasms/*metabolism , Tubulin/*metabolism , Tubulin Modulators/*pharmacology, Antineoplastic Agents/chemistry ; Binding Sites ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Colchicine/metabolism ; Computer Simulation ; Drug Screening Assays, Antitumor ; Hep G2 Cells ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Neoplasms/drug therapy ; Structure-Activity Relationship ; Tubulin/chemistry ; Tubulin Modulators/chemistry

المؤلفون: Hage-Melim LIDS; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil. Electronic address: lorane@unifap.br., Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil., de Oliveira NKS; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil., Francisco VCC; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil., Correia LC; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil., de Lima HB; Laboratory of Pharmaceutical and Medicinal Chemistry (PharMedChem), Federal University of Amapá, Macapá, Amapá, Brazil., Gomes SQ; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil; Department of Chemistry, School of Philosophy, Sciences and Letters of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil., Barcelos MP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil; Department of Chemistry, School of Philosophy, Sciences and Letters of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil., Francischini IAG; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil., da Silva CHTP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil; Department of Chemistry, School of Philosophy, Sciences and Letters of Ribeirão Preto, University of São Paulo, Ribeirão Preto, São Paulo, Brazil.

المصدر: Life sciences [Life Sci] 2020 Sep 01; Vol. 256, pp. 117963. Date of Electronic Publication: 2020 Jun 11.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Elsevier Country of Publication: Netherlands NLM ID: 0375521 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-0631 (Electronic) Linking ISSN: 00243205 NLM ISO Abbreviation: Life Sci Subsets: MEDLINE

مواضيع طبية MeSH: Drug Design*, Antiviral Agents/*pharmacology , Betacoronavirus/*drug effects , Coronavirus Infections/*drug therapy , Pneumonia, Viral/*drug therapy, Antiviral Agents/adverse effects ; Antiviral Agents/pharmacokinetics ; Betacoronavirus/isolation & purification ; COVID-19 ; Computer Simulation ; Coronavirus Infections/virology ; Drug Development ; Drug Repositioning ; Humans ; Molecular Docking Simulation ; Pandemics ; Pneumonia, Viral/virology ; Pyrazoles/pharmacology ; Pyridones/pharmacology ; SARS-CoV-2 ; COVID-19 Drug Treatment

المؤلفون: Ferreira EFB; Laboratory of Organic Chemistry and Biochemistry, University of the State of Amapá, Macapá 68900-070, AP, Brazil.; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Graduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Silva LB; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Costa GV; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Graduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Costa JS; Laboratory of Organic Chemistry and Biochemistry, University of the State of Amapá, Macapá 68900-070, AP, Brazil.; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Fujishima MAT; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Graduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Leão RP; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil., Ferreira ALS; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Laboratory of Mathematic Modeling, Federal Institute of Education, Science and Technology of Amapá, Macapá 68909-398, AP, Brazil., Federico LB; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, São Paulo 14040-903, Brazil., Silva CHTP; Computational Laboratory of Pharmaceutical Chemistry, School of Pharmaceutical Sciences of Ribeirão Preto, University of São Paulo, São Paulo 14040-903, Brazil., Rosa JMC; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Campus of Cartuja, University of Granada, 18071 Granada, Spain.; Biosanitary Institute of Granada (ibs.GRANADA), University of Granada, 18071 Granada, Spain., Macêdo WJC; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Graduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá 68902-280, AP, Brazil.; Laboratory of Molecular Modeling and Simulation System, Federal Rural University of Amazônia, Rua João Pessoa, 121, Capanema 68700-030, PA, Brazil., Santos CBR; Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapá 68902-280, AP, Brazil. breno@unifap.br.; Graduate Program of Pharmaceutical Innovation, Federal University of Amapá, Macapá 68902-280, AP, Brazil. breno@unifap.br.; Department of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Campus of Cartuja, University of Granada, 18071 Granada, Spain. breno@unifap.br.

المصدر: Molecules (Basel, Switzerland) [Molecules] 2019 Aug 14; Vol. 24 (16). Date of Electronic Publication: 2019 Aug 14.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: MDPI Country of Publication: Switzerland NLM ID: 100964009 Publication Model: Electronic Cited Medium: Internet ISSN: 1420-3049 (Electronic) Linking ISSN: 14203049 NLM ISO Abbreviation: Molecules Subsets: MEDLINE

مواضيع طبية MeSH: Computer Simulation* , Drug Screening Assays, Antitumor*/methods, Antineoplastic Agents/*chemistry , Antineoplastic Agents/*pharmacology , Peptides/*chemistry , Peptides/*pharmacology, Cluster Analysis ; Humans ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Structure-Activity Relationship

المؤلفون: Barcellos MP; a Faculdade de Ciências Farmacêuticas de Ribeirão Preto , Universidade de São Paulo , Av. do café, s/n, Ribeirão Preto-SP 14040-903 , Brazil., Santos CBR; b Laboratório de Modelagem e Química Computacional , Universidade Federal do Amapá , Rod. JK Km 2, Macapá-AP 68902-280 , Brazil., Federico LB; a Faculdade de Ciências Farmacêuticas de Ribeirão Preto , Universidade de São Paulo , Av. do café, s/n, Ribeirão Preto-SP 14040-903 , Brazil., Almeida PF; c Departamento de Ciências da Biointeração, Instituto de Ciencias da Saude , Universidade Federal de Bahia , Av Reitor Miguel Calmon, s/n, Salvador 40-300-100 , BA , Brazil., da Silva CHTP; a Faculdade de Ciências Farmacêuticas de Ribeirão Preto , Universidade de São Paulo , Av. do café, s/n, Ribeirão Preto-SP 14040-903 , Brazil., Taft CA; d Centro Brasileiro de Pesquisas Físicas (CBPF) , Rua Dr. Xavier Sigaud, 150, Urca, Rio de Janeiro-RJ 22290-180 , Brazil.

المصدر: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2019 Mar; Vol. 37 (4), pp. 966-981. Date of Electronic Publication: 2018 Mar 12.

نوع المنشور: Journal Article

بيانات الدورية: Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE

مواضيع طبية MeSH: Drug Design* , Molecular Docking Simulation* , Molecular Dynamics Simulation*, Drug-Related Side Effects and Adverse Reactions/*etiology , Enzyme Inhibitors/*chemistry , Protein-Arginine Deiminase Type 4/*adverse effects , Protein-Arginine Deiminase Type 4/*antagonists & inhibitors, Catalytic Domain ; Databases, Pharmaceutical ; Drug-Related Side Effects and Adverse Reactions/pathology ; High-Throughput Screening Assays/methods ; Humans ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Models, Molecular ; Quantitative Structure-Activity Relationship