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Journal of Biomolecular Structure and Dynamics Volume 37, 2019 - Issue 1
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Research Article

New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays

Lucas J. GutiérrezFacultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700San Luis, Argentina;IMIBIO-CONICET, UNSL, Chacabuco 915, 5700San Luis, Argentina
,
Oscar ParraviciniFacultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700San Luis, Argentina;IMIBIO-CONICET, UNSL, Chacabuco 915, 5700San Luis, Argentina
,
Emilse SánchezFacultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700San Luis, Argentina;IMIBIO-CONICET, UNSL, Chacabuco 915, 5700San Luis, Argentina
,
Ricaurte RodríguezDepartamento de Química, Universidad Nacional de Colombia, Ciudad Universitaria, Carrera 30, No. 45-03, Bogotá, Colombia
,
Justo CoboDepartamento de Química Inorgánica y Orgánica, Universidad de Jaén, Campus Las Lagunillas s/n, 23071Jaén, Spain
&
Ricardo D. EnrizFacultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 915, 5700San Luis, Argentina;IMIBIO-CONICET, UNSL, Chacabuco 915, 5700San Luis, ArgentinaCorrespondence[email protected]
Pages 229-246 | Received 20 Sep 2017, Accepted 27 Dec 2017, Published online: 01 Feb 2018

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Maharajan Sivakumar, Kandasamy Saravanan, Velautham Saravanan, Srinivasan Sugarthi, Shankar Madan kumar, Mustafa Alhaji Isa, Perumal Rajakumar & Sanmargam Aravindhan. (2020) Discovery of new potential triplet acting inhibitor for Alzheimer’s disease via X-ray crystallography, molecular docking and molecular dynamics. Journal of Biomolecular Structure and Dynamics 38:7, pages 1903-1917.
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Kandasamy Saravanan, Magudeeswaran Sivanandam, Govindasamy Hunday, Lakshmanan Mathiyalagan & Poomani Kumaradhas. (2019) Investigation of intermolecular interactions and stability of verubecestat in the active site of BACE1: Development of first model from QM/MM-based charge density and MD analysis. Journal of Biomolecular Structure and Dynamics 37:9, pages 2339-2354.
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Articles from other publishers (4)

Samuel C. Ugbaja, Isiaka A. Lawal, Hezekiel M. Kumalo & Monsurat M. Lawal. (2022) Alzheimer's Disease and β-secretase Inhibition: An Update with a Focus on Computer-aided Inhibitor Design. Current Drug Targets 23:3, pages 266-285.
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Sebastián Rojas, Oscar Parravicini, Marcela Vettorazzi, Rodrigo Tosso, Adriana Garro, Lucas Gutiérrez, Sebastián Andújar & Ricardo Enriz. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations. European Journal of Medicinal Chemistry 208, pages 112792.
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Kandasamy Saravanan & Poomani Kumaradhas. (2019) Acylguanidine-BACE1 complex: Insights of intermolecular interactions and dynamics. Journal of Theoretical Biology 464, pages 33-49.
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Marcela Vettorazzi, Cintia Menéndez, Lucas Gutiérrez, Sebastián Andujar, Gustavo Appignanesi & Ricardo D. Enriz. (2018) Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis. Journal of Computer-Aided Molecular Design 32:7, pages 781-791.
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