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molecular docking
45
"Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase" (2018) Kashif, M.;Chacón-Vargas, K.F.;López-Cedillo, J.C. (...)Rivera, G. European Journal of Medicinal Chemistry. 156:252-268
"Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase" (2018) Kashif, M.;Chacón-Vargas, K.F.;López-Cedillo, J.C. (...)Rivera, G. European Journal of Medicinal Chemistry. 156:252-268
"Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase" (2018) Kashif, M.;Chacón-Vargas, K.F.;López-Cedillo, J.C. (...)Rivera, G. European Journal of Medicinal Chemistry. 156:252-268
"Structure and dynamics of neurosteroid binding to the α1β2γ2 GABAA receptor" (2018) Alvarez, L.D.; Pecci, A. Journal of Steroid Biochemistry and Molecular Biology. 182:72-80
"Studies of 4-arylthiazolylhydrazones derived from 1-indanones as Trypanosoma cruzi squalene epoxidase inhibitors by molecular simulations" (2018) Noguera, G.J.; Fabian, L.E.; Lombardo, E.; Finkielsztein, L.M. Organic and Biomolecular Chemistry. 16(44):8525-8536
"Lipase-catalyzed acetylation and esterification of bile acids" (2018) Baldessari, A.; García Liñares, G. Methods in Molecular Biology. 1835:337-350
"CDK and MAPK Synergistically Regulate Signaling Dynamics via a Shared Multi-site Phosphorylation Region on the Scaffold Protein Ste5" (2018) Repetto, M.V.;Winters, M.J.;Bush, A. (...)Colman-Lerner, A. Molecular Cell. 69(6):938-952.e6
"Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis" (2018) Defelipe, L.A.; Osman, F.; Marti, M.A.; Turjanski, A.G. Biochemical and Biophysical Research Communications. 498(2):288-295
"Chemoenzymatic synthesis of new derivatives of glycyrrhetinic acid with antiviral activity. Molecular docking study" (2018) Zígolo, M.A.;Salinas, M.;Alché, L. (...)Liñares, G.G. Bioorganic Chemistry. 78:210-219
"Oxidation at C-16 enhances butyrylcholinesterase inhibition in lupane triterpenoids" (2018) Castro, M.J.; Richmond, V.; Faraoni, M.B.; Murray, A.P. Bioorganic Chemistry. 79:301-309
"Differential contribution of subunit interfaces to α9α10 nicotinic acetylcholine receptor function" (2017) Boffi, J.C.;Marcovich, I.;Gill-Thind, J.K. (...)Elgoyhen, A.B. Molecular Pharmacology. 91(3):250-262
"Synthesis of β-galactosylamides as ligands of the peanut lectin. Insights into the recognition process" (2017) Cano, M.E.;Varela, O.;García-Moreno, M.I. (...)Uhrig, M.L. Carbohydrate Research. 443-444:58-67
"Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions" (2017) Arcon, J.P.;Defelipe, L.A.;Modenutti, C.P. (...)Martí, M.A. Journal of Chemical Information and Modeling. 57(4):846-863
"21-hydroxy-6,19-epoxyprogesterone: A promising therapeutic agent and a molecular tool for deciphering glucocorticoid action" (2016) Pecci, A.; Alvarez, L.D.; Presman, D.M.; Burton, G. Mini-Reviews in Medicinal Chemistry. 16
"Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase" (2016) Salinas, S.R.;Petruk, A.A.;Brukman, N.G. (...)Ielpi, L. Protein Engineering, Design and Selection. 29(6):197-207
"Binding of the substrate UDP-glucuronic acid induces conformational changes in the xanthan gum glucuronosyltransferase" (2016) Salinas, S.R.;Petruk, A.A.;Brukman, N.G. (...)Ielpi, L. Protein Engineering, Design and Selection. 29(6):197-207
"New cholic acid derivatives: Biocatalytic synthesis and molecular docking study" (2016) Zígolo, M.A.; García Liñares, G.; Baldessari, A. Steroids. 107:10-19
"New cholic acid derivatives: Biocatalytic synthesis and molecular docking study" (2016) Zígolo, M.A.; García Liñares, G.; Baldessari, A. Steroids. 107:10-19
"The PKA regulatory subunit from yeast forms a homotetramer: Low-resolution structure of the N-terminal oligomerization domain" (2016) González Bardeci, N.;Caramelo, J.J.;Blumenthal, D.K. (...)Moreno, S. Journal of Structural Biology. 193(2):141-154
"Exploring the molecular basis of action of ring D aromatic steroidal antiestrogens" (2015) Alvarez, L.D.; Veleiro, A.S.; Burton, G. Proteins: Structure, Function and Bioinformatics. 83(7):1297-1306
"Imidazothiazole and related heterocyclic systems. Synthesis, chemical and biological properties" (2015) Fascio, M.L.; Errea, M.I.; D'Accorso, N.B. European Journal of Medicinal Chemistry. 90:666-683
"Enzymatic synthesis of bile acid derivatives and biological evaluation against Trypanosoma cruzi" (2015) García Liñares, G.;Antonela Zígolo, M.;Simonetti, L. (...)Baldessari, A. Bioorganic and Medicinal Chemistry. 23(15):4804-4814
"Exploring the molecular basis of neurosteroid binding to the β3 homopentameric GABAA receptor" (2015) Alvarez, L.D.; Estrin, D.A. Journal of Steroid Biochemistry and Molecular Biology. 154:159-167
"Using crystallographic water properties for the analysis and prediction of lectin-carbohydrate complex structures" (2015) Modenutti, C.;Gauto, D.;Radusky, L. (...)Marti, M.A. Glycobiology. 25(2):181-196
"Antiviral activity of an N-allyl acridone against dengue virus" (2015) Mazzucco, M.B.;Talarico, L.B.;Vatansever, S. (...)Damonte, E.B. Journal of Biomedical Science. 22(1)
"The eukaryotic linear motif resource ELM: 10 years and counting" (2014) Dinkel, H.;Van Roey, K.;Michael, S. (...)Gibson, T.J. Nucleic Acids Research. 42(D1):D259-D266
"Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines" (2014) Cardama, G.A.;Comin, M.J.;Hornos, L. (...)Menna, P.L. Anti-Cancer Agents in Medicinal Chemistry. 14(6):840-851
"Synthesis and cholinesterase inhibition of cativic acid derivatives" (2014) Alza, N.P.;Richmond, V.;Baier, C.J. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(15):3838-3849
"Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling" (2014) Singh, S.;Thakur, N.;Oliveira, A. (...)Dikshit, K.L. Journal of Biological Chemistry. 289(31):21573-21583
"Preparation, anticholinesterase activity and molecular docking of new lupane derivatives" (2014) Castro, M.J.;Richmond, V.;Romero, C. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(13):3341-3350
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Binding of modulators to mouse and human multidrug resistance P-glycoprotein. A computational study" (2013) Jara, G.E.; Vera, D.M.A.; Pierini, A.B. Journal of Molecular Graphics and Modelling. 46:10-21
"Solvent structure improves docking prediction in lectin-carbohydrate complexes" (2013) Gauto, D.F.;Petruk, A.A.;Modenutti, C.P. (...)Martí, M.A. Glycobiology. 23(2):241-258
"Functional Analysis Of A Mosquito Short-Chain Dehydrogenase Cluster" (2013) Mayoral, J.G.;Leonard, K.T.;Nouzova, M. (...)Turjanski, A.G. Archives of Insect Biochemistry and Physiology. 82(2):96-115
"The Caenorhabditis elegans DAF-12 nuclear receptor: Structure, dynamics, and interaction with ligands" (2012) Alvarez, L.D.; Mañez, P.A.; Estrin, D.A.; Burton, G. Proteins: Structure, Function and Bioinformatics. 80(7):1798-1809
"The immediately releasable vesicle pool: Highly coupled secretion in chromaffin and other neuroendocrine cells" (2011) Álvarez, Y.D.; Marengo, F.D. Journal of Neurochemistry. 116(2):155-163
"Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure-activity relationship of the flavonoid-enzyme interaction" (2010) Saragusti, A.C.;Ortega, M.G.;Cabrera, J.L. (...)Chiabrando, G.A. European Journal of Pharmacology. 644(1-3):138-145