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Molecular Docking Simulation
17
"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
"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
"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
"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
"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
"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
"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
"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
"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 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
"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
"The role of protein dynamics and thermal fluctuations in regulating cytochrome c/cytochrome c oxidase electron transfer" (2014) Alvarez-Paggi, D.; Zitare, U.; Murgida, D.H. Biochimica et Biophysica Acta - Bioenergetics. 1837(7):1196-1207
"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
"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
"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