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Priscila Ivo Rubim de Santana, Denise Cristian Ferreira Neto, Arlan da Silva Goncalves, Joyce Sobreiro Francisco Diz de Almeida, Tanos Celmar Costa França & José Daniel Figueroa-Villar. (2021) Complete chemical shift assignment and molecular modeling studies of two chromene derivatives as potential leads for new anticancer drugs. Journal of Biomolecular Structure and Dynamics 39:15, pages 5498-5508.
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Arwansyah Arwansyah, Abdur Rahman Arif, Gita Syahputra, Sukarti Sukarti & Isman Kurniawan. (2021) Theoretical studies of Thiazolyl-Pyrazoline derivatives as promising drugs against malaria by QSAR modelling combined with molecular docking and molecular dynamics simulation. Molecular Simulation 47:12, pages 988-1001.
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Teobaldo Cuya & Tanos Celmar Costa França. (2020) A molecular modeling study of components of the ginger (Zingiber officinale) extract inside human butyrylcholinesterase: implications for Alzheimer disease. Journal of Biomolecular Structure and Dynamics 38:9, pages 2809-2815.
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Kamil Kuca, Kamil Musilek, Daniel Jun, Eugenie Nepovimova, Ondrej Soukup, Jan Korabecny, Tanos C. C. França, Alexandre A. de Castro, Ondrej Krejcar, Elaine F. F. da Cunha & Teodorico C. Ramalho. (2020) Oxime K074 – in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides. Toxin Reviews 39:2, pages 157-166.
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David Malinak, Rafael Dolezal, Vendula Hepnarova, Miroslava Hozova, Rudolf Andrys, Petr Bzonek, Veronika Racakova, Jan Korabecny, Lukas Gorecki, Eva Mezeiova, Miroslav Psotka, Daniel Jun, Kamil Kuca & Kamil Musilek. (2020) Synthesis, in vitro screening and molecular docking of isoquinolinium-5-carbaldoximes as acetylcholinesterase and butyrylcholinesterase reactivators. Journal of Enzyme Inhibition and Medicinal Chemistry 35:1, pages 478-488.
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Anis Ahmad, Aiman Ahmad, Raja Sudhakar, Himani Varshney, Naidu Subbarao, Saba Ansari, Abdul Rauf & Asad U. Khan. (2017) Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters. Journal of Biomolecular Structure and Dynamics 35:15, pages 3412-3431.
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Paulami Chatterjee & Debjani Roy. (2017) Structural insight into GRIP1-PDZ6 in Alzheimer’s disease: study from protein expression data to molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 35:10, pages 2235-2247.
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Arun Bahadur Gurung, Kripamoy Aguan, Sivaprasad Mitra & Atanu Bhattacharjee. (2017) Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer’s disease. Journal of Biomolecular Structure and Dynamics 35:8, pages 1729-1742.
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Willian E. Amaral de Lima, Ander Francisco, Elaine F.F. da Cunha, Zoran Radic, Palmer Taylor, Tanos C.C. França & Teodorico C. Ramalho. (2017) Mechanistic studies of new oximes reactivators of human butyryl cholinesterase inhibited by cyclosarin and sarin. Journal of Biomolecular Structure and Dynamics 35:6, pages 1272-1282.
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Juliana de O. S. Giacoppo, Juliano B. Carregal, Moacyr C. Junior, Elaine F. F. da Cunha & Teodorico C. Ramalho. (2017) Towards the understanding of tetrahydroquinolines action in Aedes aegypti: larvicide or adulticide?. Molecular Simulation 43:2, pages 121-133.
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Leonardo da Costa Bastos, Felipe Rodrigues de Souza, Ana Paula Guimarães, Mehdi Sirouspour, Teobaldo Ricardo Cuya Guizado, Pat Forgione, Teodorico Castro Ramalho & Tanos Celmar Costa França. (2016) Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from Yersinia pestis. Journal of Biomolecular Structure and Dynamics 34:10, pages 2184-2198.
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Articles from other publishers (20)
Virjinia Doltchinkova, Siya Lozanova, Blaga Rukova, Rumin Nikolov, Elitsa Ivanova & Chavdar Roumenin. (2023) Electrokinetic properties of healthy and β-thalassemia erythrocyte membranes under in vitro exposure to static magnetic field. Frontiers in Chemistry 11.
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Kamil Kuca, Jorge Alberto Valle da Silva, Eugenie Nepovimova, Ngoc Lam Pham, Wenda Wu, Martin Valis, Qinghua Wu & Tanos Celmar Costa França. (2023) Pralidoxime-like reactivator with increased lipophilicity - Molecular modeling and in vitro study. Chemico-Biological Interactions, pages 110734.
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T. A. Sales & T. C. Ramalho. (2022) Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis. Theoretical Chemistry Accounts 141:4.
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Catarina Canário, Mariana Matias, Vanessa Brito, Adriana O. Santos, Amílcar Falcão, Samuel Silvestre & Gilberto Alves. (2021) New Estrone Oxime Derivatives: Synthesis, Cytotoxic Evaluation and Docking Studies. Molecules 26:9, pages 2687.
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Danna De Boer, Nguyet Nguyen, Jia Mao, Jessica Moore & Eric J. Sorin. (2021) A Comprehensive Review of Cholinesterase Modeling and Simulation. Biomolecules 11:4, pages 580.
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Silviana Corrêa, Isael Aparecido Rosa, Gustavo A. Andolpho, Letícia Cristina de Assis, Maíra dos S. Pires, Lívia C. T. Lacerda, Francisco G. E. Nogueira, Elaine F. F. da Cunha, Eugenie Nepovimova, Kamil Kuca & Teodorico C. Ramalho. (2021) Hybrid Materials Based on Magnetic Iron Oxides with Benzothiazole Derivatives: A Plausible Potential Spectroscopy Probe. International Journal of Molecular Sciences 22:8, pages 3980.
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Alexandre de Castro, Daniel Polisel, Bruna Pereira, Elaine da Cunha, Kamil Kuca, Eugenie Nepovimova & Teodorico Ramalho. (2020) Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects. International Journal of Molecular Sciences 21:18, pages 6510.
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, David Ebuka Arthur, Bello Abdullahi Umar & Muhammad Tukur Ibrahim. (2020) Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents. European Journal of Chemistry 11:1, pages 30-36.
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Alexandre A. de Castro, Letícia C. Assis, Flávia V. Soares, Kamil Kuca, Daniel A. Polisel, Elaine F. F. da Cunha & Teodorico C. Ramalho. (2020) Trends in the Recent Patent Literature on Cholinesterase Reactivators (2016–2019). Biomolecules 10:3, pages 436.
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Jéssika P. Teixeira, Alexandre A. de Castro, Flávia V. Soares, Elaine F. F. da Cunha & Teodorico C. Ramalho. (2019) Future Therapeutic Perspectives into the Alzheimer’s Disease Targeting the Oxidative Stress Hypothesis. Molecules 24:23, pages 4410.
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Ander Francisco Pereira, Alexandre A. de Castro, Flavia Villela Soares, Daniel Henriques Soares Leal, Elaine F.F. da Cunha, Daiana Teixeira Mancini & Teodorico C. Ramalho. (2019) Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis. Chemico-Biological Interactions 308, pages 323-331.
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Daniel A. Polisel, Alexandre A. de Castro, Daiana T. Mancini, Elaine F.F. da Cunha, Tanos C.C. França, Teodorico C. Ramalho & Kamil Kuca. (2019) Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects. Chemico-Biological Interactions 309, pages 108671.
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Kamil Kuca, Eugenie Nepovimova, Qinghua Wu, Felipe Rodrigues de Souza, Teodorico de Castro Ramalho, Tanos Celmar Costa Franca & Kamil Musilek. (2018) Experimental hydrophilic reactivator: bisoxime with three positive charges. Chemical Papers 73:3, pages 777-782.
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Kamil Kuca, Kamil Musilek, Daniel Jun, Jana Zdarova-Karasova, Eugenie Nepovimova, Ondrej Soukup, Martina Hrabinova, John Mikler, Tanos C. C. Franca, Elaine F. F. Da Cunha, Alexandre A. De Castro, Martin Valis & Teodorico C. Ramalho. (2018) A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase. BMC Pharmacology and Toxicology 19:1.
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Letícia C. Assis, Alexandre A. de Castro, Ingrid G. Prandi, Daiana T. Mancini, Juliana O. S. de Giacoppo, Ranylson M. L. Savedra, Tamiris M. de Assis, Juliano B. Carregal, Elaine F. F. da Cunha & Teodorico Castro Ramalho. (2018) Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations. Journal of Molecular Modeling 24:10.
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Flávia Soares, Alexandre de Castro, Ander Pereira, Daniel Leal, Daiana Mancini, Ondrej Krejcar, Teodorico Ramalho, Elaine da Cunha & Kamil Kuca. (2018) Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication. International Journal of Molecular Sciences 19:4, pages 1257.
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Evica Antonijevic, Jelena Kotur-Stevuljevic, Kamil Musilek, Andrea Kosvancova, Kamil Kuca, Danijela Djukic-Cosic, Vesna Spasojevic-Kalimanovska & Biljana Antonijevic. (2017) Effect of six oximes on acutely anticholinesterase inhibitor-induced oxidative stress in rat plasma and brain. Archives of Toxicology 92:2, pages 745-757.
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Alexandre Alves de Castro, Ingrid Guarnetti Prandi, Kamil Kuca & Teodorico Castro Ramalho. (2017) Enzimas degradantes de organofosforados: Base molecular e perspectivas para biorremediação enzimática de agroquímicos. Ciência e Agrotecnologia 41:5, pages 471-482.
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Thomas Driant, Florian Nachon, Cyril Ollivier, Pierre-Yves Renard & Etienne Derat. (2017) On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach. ChemBioChem 18:7, pages 666-675.
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Saw Simeon, Nuttapat Anuwongcharoen, Watshara Shoombuatong, Aijaz Ahmad Malik, Virapong Prachayasittikul, Jarl E.S. Wikberg & Chanin Nantasenamat. (2016) Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking. PeerJ 4, pages e2322.
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