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AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening (2024)
Mendonça, Sabrina Silva; Jurisch, Christopher David; Seanego, Donald; Motta, Flávia da Silva Nader; Rodriguez, Beatriz S. A.; M. Junior, Gilberto S.; Liao, Jeanette; Sigurdardóttir, Sunniva; Godoy, Mariana Ortiz de ; Sanches, Igor Henrique; Oliveira, Fábio Muniz de; Mottin, Melina ; Guido, Rafael Victorio Carvalho ; Oliva, Glaucius ; Charneau, Izabela Marques Dourado Bastos; Sunnerhagen, Per ; Chibale, Kelly; Gessner, Richard; Andrade, Carolina Horta
Source: Anais. Conference titles: Reunião Anual da Sociedade Brasileira de Química - RASBQ. Unidade: IFSC
Subjects: FÁRMACOS, APRENDIZADO COMPUTACIONAL, COVID-19
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ABNT
MENDONÇA, Sabrina Silva et al. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening. 2024, Anais.. São Paulo: Sociedade Brasileira de Química - SBQ, 2024. Disponível em: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf. Acesso em: 16 nov. 2024.
APA
Mendonça, S. S., Jurisch, C. D., Seanego, D., Motta, F. da S. N., Rodriguez, B. S. A., M. Junior, G. S., et al. (2024). AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening. In Anais. São Paulo: Sociedade Brasileira de Química - SBQ. Recuperado de https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
NLM
Mendonça SS, Jurisch CD, Seanego D, Motta F da SN, Rodriguez BSA, M. Junior GS, Liao J, Sigurdardóttir S, Godoy MO de, Sanches IH, Oliveira FM de, Mottin M, Guido RVC, Oliva G, Charneau IMDB, Sunnerhagen P, Chibale K, Gessner R, Andrade CH. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening [Internet]. Anais. 2024 ;[citado 2024 nov. 16 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
Vancouver
Mendonça SS, Jurisch CD, Seanego D, Motta F da SN, Rodriguez BSA, M. Junior GS, Liao J, Sigurdardóttir S, Godoy MO de, Sanches IH, Oliveira FM de, Mottin M, Guido RVC, Oliva G, Charneau IMDB, Sunnerhagen P, Chibale K, Gessner R, Andrade CH. AI-powered drug discovery for dengue diagnosis: unveiling 3CLpro inhibitors via structure- and ligand-based virtual screening [Internet]. Anais. 2024 ;[citado 2024 nov. 16 ] Available from: https://www.eventweb.com.br/rasbq2024/specific-files/manuscripts/rasbq2024/693_1708256275.pdf
Artigo de periodico
Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika (2022)
Mottin, Melina ; Sousa, Bruna Katiele de Paula ; Mesquita, Nathalya Cristina de Moraes Roso; Oliveira, Ketllyn Irene Zagato de; Noske, Gabriela Dias; Sartori, Geraldo Rodrigues ; Albuquerque, Aline de Oliveira; Urbina, Fabio; Puhl, Ana C. ; Moreira Filho, José Teófilo; Souza, Guilherme Eduardo de ; Guido, Rafael Victorio Carvalho ; Muratov, Eugene ; Neves, Bruno Junior ; Silva, João Hermínio Martins da ; Clark, Alex E.; Siqueira Neto, Jair L. ; Perryman, Alexander L.; Oliva, Glaucius ; Ekins, Sean ; Andrade, Carolina Horta
Source: Journal of Chemical Information and Modeling. Unidade: IFSC
Subjects: ZIKA VÍRUS, PLANEJAMENTO DE FÁRMACOS, ANTIVIRAIS
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ABNT
MOTTIN, Melina et al. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika. Journal of Chemical Information and Modeling, v. 62, n. 24, p. 6825-6843, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jcim.2c00596. Acesso em: 16 nov. 2024.
APA
Mottin, M., Sousa, B. K. de P., Mesquita, N. C. de M. R., Oliveira, K. I. Z. de, Noske, G. D., Sartori, G. R., et al. (2022). Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika. Journal of Chemical Information and Modeling, 62( 24), 6825-6843. doi:10.1021/acs.jcim.2c00596
NLM
Mottin M, Sousa BK de P, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sartori GR, Albuquerque A de O, Urbina F, Puhl AC, Moreira Filho JT, Souza GE de, Guido RVC, Muratov E, Neves BJ, Silva JHM da, Clark AE, Siqueira Neto JL, Perryman AL, Oliva G, Ekins S, Andrade CH. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6825-6843.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jcim.2c00596
Vancouver
Mottin M, Sousa BK de P, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sartori GR, Albuquerque A de O, Urbina F, Puhl AC, Moreira Filho JT, Souza GE de, Guido RVC, Muratov E, Neves BJ, Silva JHM da, Clark AE, Siqueira Neto JL, Perryman AL, Oliva G, Ekins S, Andrade CH. Discovery of new Zika protease and polymerase inhibitors through the open science collaboration Project OpenZika [Internet]. Journal of Chemical Information and Modeling. 2022 ; 62( 24): 6825-6843.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1021/acs.jcim.2c00596
Artigo de periodico
Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins (2022)
Mottin, Melina; Caesar, Lindsay K.; Brodsky, David; Mesquita, Nathalya Cristina de Moraes Roso; Oliveira, Ketllyn Irene Zagato de; Noske, Gabriela Dias; Sousa, Bruna K. P.; Ramos, Paulo R. P. S.; Jarmer, Hannah; Loh, Bonnie; Zorn, Kimberley M.; Foil, Daniel H.; Torres, Pedro M.; Guido, Rafael Victorio Carvalho ; Oliva, Glaucius ; Scholle, Frank; Ekins, Sean; Cech, Nadja B.; Andrade, Carolina Horta; Laster, Scott M.
Source: Bioorganic Chemistry. Unidade: IFSC
Subjects: ZIKA VÍRUS, PRODUTOS NATURAIS, FLAVIVIRIDAE, ENZIMAS, PROTEÍNAS, FARMACOLOGIA
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ABNT
MOTTIN, Melina et al. Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins. Bioorganic Chemistry, v. 120, p. 105649-1-105649-12 + supplementary data: 1-13, 2022Tradução . . Disponível em: https://doi.org/10.1016/j.bioorg.2022.105649. Acesso em: 16 nov. 2024.
APA
Mottin, M., Caesar, L. K., Brodsky, D., Mesquita, N. C. de M. R., Oliveira, K. I. Z. de, Noske, G. D., et al. (2022). Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins. Bioorganic Chemistry, 120, 105649-1-105649-12 + supplementary data: 1-13. doi:10.1016/j.bioorg.2022.105649
NLM
Mottin M, Caesar LK, Brodsky D, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sousa BKP, Ramos PRPS, Jarmer H, Loh B, Zorn KM, Foil DH, Torres PM, Guido RVC, Oliva G, Scholle F, Ekins S, Cech NB, Andrade CH, Laster SM. Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins [Internet]. Bioorganic Chemistry. 2022 ; 120 105649-1-105649-12 + supplementary data: 1-13.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.bioorg.2022.105649
Vancouver
Mottin M, Caesar LK, Brodsky D, Mesquita NC de MR, Oliveira KIZ de, Noske GD, Sousa BKP, Ramos PRPS, Jarmer H, Loh B, Zorn KM, Foil DH, Torres PM, Guido RVC, Oliva G, Scholle F, Ekins S, Cech NB, Andrade CH, Laster SM. Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins [Internet]. Bioorganic Chemistry. 2022 ; 120 105649-1-105649-12 + supplementary data: 1-13.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1016/j.bioorg.2022.105649
Artigo de periodico
Natural compounds as non-nucleoside inhibitors of zika virus polymerase through integration of in silico and in vitro approaches (2022)
Ramos, Paulo Ricardo Pimenta da Silva ; Mottin, Melina ; Lima, Caroline Sprengel ; Assis, Letícia R.; Oliveira, Ketllyn Zagato de; Mesquita, Nathalya Cristina de Moraes Roso; Cassani, Natasha Marques ; Santos, Igor Andrade ; Borba, Joyce Villa Verde Bastos ; Costa, Vinícius Alexandre Fiaia; Junior Neves, Bruno ; Guido, Rafael Victorio Carvalho ; Oliva, Glaucius ; Jardim, Ana Carolina Gomes ; Regasini, Luis Octávio; Andrade, Carolina Horta
Source: Pharmaceuticals. Unidade: IFSC
Subjects: ZIKA VÍRUS, PLANEJAMENTO DE FÁRMACOS, QUÍMICA MÉDICA
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ABNT
RAMOS, Paulo Ricardo Pimenta da Silva et al. Natural compounds as non-nucleoside inhibitors of zika virus polymerase through integration of in silico and in vitro approaches. Pharmaceuticals, v. 15, n. 12, p. 1493-1-1493-17, 2022Tradução . . Disponível em: https://doi.org/10.3390/ph15121493. Acesso em: 16 nov. 2024.
APA
Ramos, P. R. P. da S., Mottin, M., Lima, C. S., Assis, L. R., Oliveira, K. Z. de, Mesquita, N. C. de M. R., et al. (2022). Natural compounds as non-nucleoside inhibitors of zika virus polymerase through integration of in silico and in vitro approaches. Pharmaceuticals, 15( 12), 1493-1-1493-17. doi:10.3390/ph15121493
NLM
Ramos PRP da S, Mottin M, Lima CS, Assis LR, Oliveira KZ de, Mesquita NC de MR, Cassani NM, Santos IA, Borba JVVB, Costa VAF, Junior Neves B, Guido RVC, Oliva G, Jardim ACG, Regasini LO, Andrade CH. Natural compounds as non-nucleoside inhibitors of zika virus polymerase through integration of in silico and in vitro approaches [Internet]. Pharmaceuticals. 2022 ; 15( 12): 1493-1-1493-17.[citado 2024 nov. 16 ] Available from: https://doi.org/10.3390/ph15121493
Vancouver
Ramos PRP da S, Mottin M, Lima CS, Assis LR, Oliveira KZ de, Mesquita NC de MR, Cassani NM, Santos IA, Borba JVVB, Costa VAF, Junior Neves B, Guido RVC, Oliva G, Jardim ACG, Regasini LO, Andrade CH. Natural compounds as non-nucleoside inhibitors of zika virus polymerase through integration of in silico and in vitro approaches [Internet]. Pharmaceuticals. 2022 ; 15( 12): 1493-1-1493-17.[citado 2024 nov. 16 ] Available from: https://doi.org/10.3390/ph15121493
Artigo de periodico
Characterization of the RNA-dependent RNA polymerase from Chikungunya virus and discovery of a novel ligand as a potential drug candidate (2022)
Freire, Marjorie Caroline Liberato Cavalcanti ; Basso, Luís Guilherme Mansor; Mendes, Luís Felipe Santos ; Mesquita, Nathalya Cristina de Moraes Roso; Mottin, Melina; Fernandes, Rafaela Sachetto ; Policastro, Lucca Rocha ; Godoy, Andre Schutzer de ; Santos, Igor A. ; Ruiz, Uriel Enrique Aquino; Caruso, Icaro P.; Sousa, Bruna K. P.; Jardim, Ana C. G. ; Almeida, Fabio C. L.; Gil, Laura Helena Vega Gonzales; Andrade, Carolina H.; Oliva, Glaucius
Source: Scientific Reports. Unidades: IFSC, FFCLRP
Subjects: VÍRUS CHIKUNGUNYA, ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA), QUÍMICA MÉDICA, RNA
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ABNT
FREIRE, Marjorie Caroline Liberato Cavalcanti et al. Characterization of the RNA-dependent RNA polymerase from Chikungunya virus and discovery of a novel ligand as a potential drug candidate. Scientific Reports, v. 12, p. 10601-1-10601-15, 2022Tradução . . Disponível em: https://doi.org/10.1038/s41598-022-14790-x. Acesso em: 16 nov. 2024.
APA
Freire, M. C. L. C., Basso, L. G. M., Mendes, L. F. S., Mesquita, N. C. de M. R., Mottin, M., Fernandes, R. S., et al. (2022). Characterization of the RNA-dependent RNA polymerase from Chikungunya virus and discovery of a novel ligand as a potential drug candidate. Scientific Reports, 12, 10601-1-10601-15. doi:10.1038/s41598-022-14790-x
NLM
Freire MCLC, Basso LGM, Mendes LFS, Mesquita NC de MR, Mottin M, Fernandes RS, Policastro LR, Godoy AS de, Santos IA, Ruiz UEA, Caruso IP, Sousa BKP, Jardim ACG, Almeida FCL, Gil LHVG, Andrade CH, Oliva G. Characterization of the RNA-dependent RNA polymerase from Chikungunya virus and discovery of a novel ligand as a potential drug candidate [Internet]. Scientific Reports. 2022 ; 12 10601-1-10601-15.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1038/s41598-022-14790-x
Vancouver
Freire MCLC, Basso LGM, Mendes LFS, Mesquita NC de MR, Mottin M, Fernandes RS, Policastro LR, Godoy AS de, Santos IA, Ruiz UEA, Caruso IP, Sousa BKP, Jardim ACG, Almeida FCL, Gil LHVG, Andrade CH, Oliva G. Characterization of the RNA-dependent RNA polymerase from Chikungunya virus and discovery of a novel ligand as a potential drug candidate [Internet]. Scientific Reports. 2022 ; 12 10601-1-10601-15.[citado 2024 nov. 16 ] Available from: https://doi.org/10.1038/s41598-022-14790-x

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