Search Results - "Menéndez, Cintia A."

Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV‑2 RNA-Dependent RNA Polymerase by Byléhn, Fabian, Menéndez, Cintia A, Perez-Lemus, Gustavo R, Alvarado, Walter, de Pablo, Juan J

“…Recent efforts to repurpose drugs to combat COVID-19 have identified Remdesivir as a candidate. It acts on the RNA-dependent, RNA polymerase (RdRp) of the…”
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One-Step Synthesis of Xanthones Catalyzed by a Highly Efficient Copper-Based Magnetically Recoverable Nanocatalyst by Menéndez, Cintia A, Nador, Fabiana, Radivoy, Gabriel, Gerbino, Darío C

“…A versatile and highly efficient strategy to construct a xanthone skeleton via a ligand-free intermolecular catalytic coupling of 2-substituted benzaldehydes…”
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Biophysical interactions of phenolic acids from yerba mate tea with lipid membranes by Menéndez, Cintia A., Verde, Alejandro R., Alarcón, Laureano M., Appignanesi, Gustavo A.

“…Yerba mate (Ilex paraguariensis) tea is a well know source of phenolic antioxidants compounds. Caffeoyl derivatives are the primary constituents that account…”
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Toward wide-spectrum antivirals against coronaviruses: Molecular characterization of SARS-CoV-2 NSP13 helicase inhibitors by Perez-Lemus, Gustavo R, Menéndez, Cintia A, Alvarado, Walter, Byléhn, Fabian, de Pablo, Juan J

“…To date, effective therapeutic treatments that confer strong attenuation against coronaviruses (CoVs) remain elusive. Among potential drug targets, the…”
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Studies on electrostatic interactions within model nano-confined aqueous environments of different chemical nature by Montes de Oca, Joan Manuel, Menéndez, Cintia A., Accordino, Sebastián R., Malaspina, David C., Appignanesi, Gustavo A.

“… We study the potential of mean force for pairs of parallel flat surfaces with attractive electrostatic interactions by employing model systems functionalized…”
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Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease by Menéndez, Cintia A, Byléhn, Fabian, Perez-Lemus, Gustavo R, Alvarado, Walter, de Pablo, Juan J

“…There is an urgent need to repurpose drugs against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Recent computational-experimental screenings…”
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Hydrogen Bond Dynamic Propensity Studies for Protein Binding and Drug Design by Menéndez, Cintia A, Accordino, Sebastián R, Gerbino, Darío C, Appignanesi, Gustavo A

“…We study the dynamic propensity of the backbone hydrogen bonds of the protein MDM2 (the natural regulator of the tumor suppressor p53) in order to determine…”
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Structure and dynamics of nanoconfined water and aqueous solutions by Corti, Horacio R., Appignanesi, Gustavo A., Barbosa, Marcia C., Bordin, J. Rafael, Calero, Carles, Camisasca, Gaia, Elola, M. Dolores, Franzese, Giancarlo, Gallo, Paola, Hassanali, Ali, Huang, Kai, Laria, Daniel, Menéndez, Cintia A., de Oca, Joan M. Montes, Longinotti, M. Paula, Rodriguez, Javier, Rovere, Mauro, Scherlis, Damián, Szleifer, Igal

“…This review is devoted to discussing recent progress on the structure, thermodynamic, reactivity, and dynamics of water and aqueous systems confined within…”
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Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity by Menendez, Cintia A., Mohamed, Adil, Perez-Lemus, Gustavo R., Weiss, Adam M., Rawe, Benjamin W., Liu, Guancen, Crolais, Alex E., Kenna, Emma, Byléhn, Fabian, Alvarado, Walter, Mendels, Dan, Rowan, Stuart J., Tay, Savaş, de Pablo, Juan J.

“…Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential…”
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Development of new 1, 3-dihydroxyacridone derivatives as Akt pathway inhibitors in skeletal muscle cells by Irazoqui, A. Paula, Menéndez, Cintia A., Steingruber, H. Sebastián, Gonzalez, Agustina, Appignanesi, Gustavo A., Buitrago, Claudia G., Gerbino, Darío C.

“…[Display omitted] •Identification of four new compounds based on the acridone scaffold as promising Akt pathway inhibitors.•The new synthetic inhibitors do not…”
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PySAGES: flexible, advanced sampling methods accelerated with GPUs by Zubieta Rico, Pablo F., Schneider, Ludwig, Pérez-Lemus, Gustavo R., Alessandri, Riccardo, Dasetty, Siva, Nguyen, Trung D., Menéndez, Cintia A., Wu, Yiheng, Jin, Yezhi, Xu, Yinan, Varner, Samuel, Parker, John A., Ferguson, Andrew L., Whitmer, Jonathan K., de Pablo, Juan J.

“…Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by…”
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Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase by Menéndez, Cintia A., Biscussi, Brunella, Accordino, Sebastián, Paula Murray, A., Gerbino, Darío C., Appignanesi, Gustavo A.

“…[Display omitted] •New inhibitors of AChE based on the privileged xanthone scaffold are proposed.•A rational design of these target structures was conducted.•A…”
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Structural and Mechanical Response of Two-Component Photoswitchable Lipid Bilayer Vesicles by Manafirad, Arash, Menendez, Cintia A., Perez-Lemus, Gustavo R., Thayumanavan, S., de Pablo, Juan J., Dinsmore, Anthony D.

“…Optical control of phospholipids is an attractive option for the rapid, reversible, and tunable manipulation of membrane structure and dynamics. Azo-PC, a…”
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Development of Masitinib Derivatives with Enhanced M[sup.pro] Ligand Efficiency and Reduced Cytotoxicity by Menendez, Cintia A, Mohamed, Adil, Perez-Lemus, Gustavo R, Weiss, Adam M, Rawe, Benjamin W, Liu, Guancen, Crolais, Alex E, Kenna, Emma, Byléhn, Fabian, Alvarado, Walter, Mendels, Dan, Rowan, Stuart J, Tay, Savaş, de Pablo, Juan J

“…Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential…”
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Nanoscale Water Behavior and Its Impact on Adsorption: A case study with CNTs and Diclofenac by Côrtes, Patrick R. B, Loubet, Nicolás A, Menéndez, Cintia A, Appignanesi, Gustavo A, Köhler, Mateus H, Bordin, José Rafael

“…Water is a fundamental component of life, playing a critical role in regulating metabolic processes and facilitating the dissolution and transport of essential…”
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PySAGES: flexible, advanced sampling methods accelerated with GPUs by Rico, Pablo F. Zubieta, Schneider, Ludwig, Pérez-Lemus, Gustavo R, Alessandri, Riccardo, Dasetty, Siva, Menéndez, Cintia A, Wu, Yiheng, Jin, Yezhi, Xu, Yinan, Nguyen, Trung D, Parker, John A, Ferguson, Andrew L, Whitmer, Jonathan K, de Pablo, Juan J

“…Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by…”
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Development of Masitinib Derivatives with Enhanced M pro Ligand Efficiency and Reduced Cytotoxicity by Menendez, Cintia A, Mohamed, Adil, Perez-Lemus, Gustavo R, Weiss, Adam M, Rawe, Benjamin W, Liu, Guancen, Crolais, Alex E, Kenna, Emma, Byléhn, Fabian, Alvarado, Walter, Mendels, Dan, Rowan, Stuart J, Tay, Savaş, de Pablo, Juan J

“…Recently, a high-throughput screen of 1900 clinically used drugs identified masitinib, an orally bioavailable tyrosine kinase inhibitor, as a potential…”
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Molecular Characterization of Ebselen Binding Activity to SARS-CoV-2 Main Protease by Menendez, Cintia A, Bylehn, Fabian, Perez-Lemus, Gustavo R, Alvarado, Walter, de Pablo, Juan J

“…The Coronavirus Disease (COVID-19) pandemic caused by the SARS-coronavirus 2 (SARS-CoV-2) urgently calls for the design of drugs directed against this new…”
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