Are the current commercially available oximes capable of reactivating acetylcholinesterase inhibited by the nerve agents of the A-series?
Santos, Marcelo C., Botelho, Fernanda D., Gonçalves, Arlan S., Kitagawa, Daniel A. S., Borges, Caio V. N., Carvalho-Silva, Taynara, Bernardo, Leandro B., Ferreira, Cíntia N., Rodrigues, Rafael B., Ferreira Neto, Denise C., Nepovimova, Eugenie, Kuča, Kamil, LaPlante, Steven R., Lima, Antonio L. S., França, Tanos C. C., Cavalcante, Samir F. A.
Published in Archives of toxicology (01.09.2022)
Published in Archives of toxicology (01.09.2022)
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Jumping from Fragment to Drug via Smart Scaffolds
Farahani, Majid D., França, Tanos C. C., Alapour, Saba, Shahout, Fatma, Boulon, Richard, Iddir, Mustapha, Maddalena, Michael, Ayotte, Yann, LaPlante, Steven R.
Published in ChemMedChem (18.05.2022)
Published in ChemMedChem (18.05.2022)
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Molecular Dynamics of Outer Membrane-Embedded Polysaccharide Secretion Porins Reveals Closed Resting-State Surface Gates Targetable by Virtual Fragment Screening for Drug Hotspot Identification
França, Tanos C. C., Saïdi, Fares, Ajamian, Alain, Islam, Salim T., LaPlante, Steven R.
Published in ACS omega (19.03.2024)
Published in ACS omega (19.03.2024)
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Computational design of candidate multi-epitope vaccine against SARS-CoV-2 targeting structural (S and N) and non-structural (NSP3 and NSP12) proteins
Ali, Zeeshan, Cardoza, Jyothsna Volisha, Basak, Srijita, Narsaria, Utkarsh, Singh, Vijay Pratap, Isaac, Samuel Paul, França, Tanos C. C., LaPlante, Steven R., George, Sudhan S.
Published in Journal of biomolecular structure & dynamics (29.12.2023)
Published in Journal of biomolecular structure & dynamics (29.12.2023)
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Ligand-Based Virtual Screening, Molecular Docking, Molecular Dynamics, and MM-PBSA Calculations towards the Identification of Potential Novel Ricin Inhibitors
Botelho, Fernanda D, Dos Santos, Marcelo C, Gonçalves, Arlan da S, Kuca, Kamil, Valis, Martin, LaPlante, Steven R, França, Tanos C C, de Almeida, Joyce S F D
Published in Toxins (26.11.2020)
Published in Toxins (26.11.2020)
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Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents
Giacoppo, Juliana O.S., C.C. França, Tanos, Kuča, Kamil, Cunha, Elaine F.F. da, Abagyan, Ruben, Mancini, Daiana T., Ramalho, Teodorico C.
Published in Journal of biomolecular structure & dynamics (02.09.2015)
Published in Journal of biomolecular structure & dynamics (02.09.2015)
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Synthesis of New Quinoline-Piperonal Hybrids as Potential Drugs against Alzheimer's Disease
de Oliveira C Brum, Juliana, Neto, Denise Cristian F, de Almeida, Joyce Sobreiro F D, Lima, Josélia Alencar, Kuca, Kamil, França, Tanos Celmar C, Figueroa-Villar, José D
Published in International journal of molecular sciences (14.08.2019)
Published in International journal of molecular sciences (14.08.2019)
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Biodegradation of Organophosphorus Compounds Predicted by Enzymatic Process Using Molecular Modelling and Observed in Soil Samples Through Analytical Techniques and Microbiological Analysis: A Comparison
Cardozo, Monique, de Almeida, Joyce S F D, Cavalcante, Samir F de A, Salgado, Jacqueline R S, Gonçalves, Arlan S, França, Tanos C C, Kuca, Kamil, Bizzo, Humberto R
Published in Molecules (Basel, Switzerland) (23.12.2019)
Published in Molecules (Basel, Switzerland) (23.12.2019)
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Theoretical Investigation of Repurposed Drugs Potentially Capable of Binding to the Catalytic Site and the Secondary Binding Pocket of Subunit A of Ricin
França, Tanos C. C., Botelho, Fernanda D., Drummond, Michael L., LaPlante, Steven R.
Published in ACS omega (13.09.2022)
Published in ACS omega (13.09.2022)
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Journal Article
Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach
Botelho, Fernanda D., Santos, Marcelo C., Gonçalves, Arlan S., França, Tanos C. C., LaPlante, Steven R., de Almeida, Joyce S. F. D.
Published in Journal of biomolecular structure & dynamics (01.08.2022)
Published in Journal of biomolecular structure & dynamics (01.08.2022)
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In Silico Studies of Potential Selective Inhibitors of Thymidylate Kinase from Variola virus
Garcia, Danielle R., Souza, Felipe R., Guimarães, Ana P., Valis, Martin, Pavelek, Zbyšek, Kuca, Kamil, Ramalho, Teodorico C., França, Tanos C. C.
Published in Pharmaceuticals (Basel, Switzerland) (09.10.2021)
Published in Pharmaceuticals (Basel, Switzerland) (09.10.2021)
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Design, synthesis, molecular modeling and neuroprotective effects of a new framework of cholinesterase inhibitors for Alzheimer's disease
Zanon, Vanessa S., Lima, Josélia A., Amaral, Rackele F., Lima, Flavia R. S., Kitagawa, Daniel A. S., França, Tanos C. C., Vargas, Maria D.
Published in Journal of biomolecular structure & dynamics (02.11.2021)
Published in Journal of biomolecular structure & dynamics (02.11.2021)
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On the replacement of traditional stabilizers by guaiacol in environmentally safe nitrocellulose-based propellants
Rodrigues, Rodrigo L. B., da Silva, Ana Paula, Rosato, Rogério, Lemos, Maurício F., Peixoto, Fernando C., França, Tanos C. C., Filho, Letivan G. Mendonça
Published in Clean technologies and environmental policy (01.08.2022)
Published in Clean technologies and environmental policy (01.08.2022)
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Molecular modeling studies on the interactions of aflatoxin B1 and its metabolites with the peripheral anionic site of human acetylcholinesterase
de Almeida, Joyce S. F. D., Cavalcante, Samir F. A., Dolezal, Rafael, Kuca, Kamil, Musilek, Kamil, Jun, Daniel, França, Tanos C. C.
Published in Journal of biomolecular structure & dynamics (24.05.2019)
Published in Journal of biomolecular structure & dynamics (24.05.2019)
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Design, synthesis, in silico studies and in vitro evaluation of isatin-pyridine oximes hybrids as novel acetylcholinesterase reactivators
Kitagawa, Daniel A. S., Rodrigues, Rafael B., Silva, Thiago N., dos Santos, Wellington V., da Rocha, Vinicius C. V., de Almeida, Joyce S. F. D., Bernardo, Leandro B., Carvalho-Silva, Taynara, Ferreira, Cintia N., da Silva, Angelo A. T., Simas, Alessandro B. C., Nepovimova, Eugenie, Kuča, Kamil, França, Tanos C. C., Cavalcante, Samir F. de A.
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2021)
Published in Journal of enzyme inhibition and medicinal chemistry (01.01.2021)
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Theoretical and experimental studies of new modified isoflavonoids as potential inhibitors of topoisomerase I from Plasmodium falciparum
Cortopassi, Wilian A, Penna-Coutinho, Julia, Aguiar, Anna C C, Pimentel, André S, Buarque, Camilla D, Costa, Paulo R R, Alves, Bruna R M, França, Tanos C C, Krettli, Antoniana U
Published in PloS one (20.03.2014)
Published in PloS one (20.03.2014)
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Docking and molecular dynamics studies of peripheral site ligand-oximes as reactivators of sarin-inhibited human acetylcholinesterase
de Almeida, Joyce S. F. D., Cuya Guizado, Teobaldo R., Guimarães, Ana P., Ramalho, Teodorico C., Gonçalves, Arlan S., de Koning, Martijn C., França, Tanos C. C.
Published in Journal of biomolecular structure & dynamics (01.12.2016)
Published in Journal of biomolecular structure & dynamics (01.12.2016)
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Acetylcholinesterase: The "Hub" for Neurodegenerative Diseases and Chemical Weapons Convention
Cavalcante, Samir F de A, Simas, Alessandro B C, Barcellos, Marcos C, de Oliveira, Victor G M, Sousa, Roberto B, Cabral, Paulo A de M, Kuča, Kamil, França, Tanos C C
Published in Biomolecules (Basel, Switzerland) (07.03.2020)
Published in Biomolecules (Basel, Switzerland) (07.03.2020)
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