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Journal of Biomolecular Structure and Dynamics Volume 35, 2017 - Issue 2
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Research Articles

New small-size peptides modulators of the exosite of BACE1 obtained from a structure-based design

Lucas J. GutierrezLaboratorio de Estructura Molecular y Propiedades, Área de Química Física, Departamento de Químicam, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Av. Libertad 5470, Corrientes3400, ArgentinaView further author information
,
Emilio AngelinaLaboratorio de Estructura Molecular y Propiedades, Área de Química Física, Departamento de Químicam, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Av. Libertad 5470, Corrientes3400, Argentina;Instituto Multidisciplinario de Investigaciones Biológicas de San Luis (IMIBIO-SL, CONICET), Ejercito de Los Andes 950, 5700San Luis, ArgentinaView further author information
,
Andrea GyebrovszkiDepartment of Medical Chemistry, University of Szeged, H-6720Szeged, Dóm tér 8., HungaryView further author information
,
Lívia FülöpDepartment of Medical Chemistry, University of Szeged, H-6720Szeged, Dóm tér 8., HungaryView further author information
,
Nelida PeruchenaLaboratorio de Estructura Molecular y Propiedades, Área de Química Física, Departamento de Químicam, Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Av. Libertad 5470, Corrientes3400, ArgentinaView further author information
,
Héctor A. BaldoniFacultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700San Luis, Argentina;Instituto de Matemática Aplicada San Luis (IMASL,CONICET), Italia 1556, 5700San Luis, ArgentinaView further author information
,
Botond PenkeDepartment of Medical Chemistry, University of Szeged, H-6720Szeged, Dóm tér 8., HungaryView further author information
&
Ricardo D. EnrizInstituto Multidisciplinario de Investigaciones Biológicas de San Luis (IMIBIO-SL, CONICET), Ejercito de Los Andes 950, 5700San Luis, Argentina;Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Chacabuco 917, 5700San Luis, ArgentinaCorrespondence[email protected]
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Pages 413-426 | Received 13 Oct 2015, Accepted 19 Jan 2016, Published online: 08 Mar 2016

Citations (17)

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Lucas J. Gutiérrez, Oscar Parravicini, Emilse Sánchez, Ricaurte Rodríguez, Justo Cobo & Ricardo D. Enriz. (2019) New substituted aminopyrimidine derivatives as BACE1 inhibitors: in silico design, synthesis and biological assays. Journal of Biomolecular Structure and Dynamics 37:1, pages 229-246.
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Tayebeh Sharifi & Yousef Ghayeb. (2018) A computational study to identify the key residues of peroxisome proliferator-activated receptor gamma in the interactions with its antagonists. Journal of Biomolecular Structure and Dynamics 36:7, pages 1822-1833.
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Articles from other publishers (15)

Ana Obaha & Marko Novinec. (2023) Regulation of Peptidase Activity beyond the Active Site in Human Health and Disease. International Journal of Molecular Sciences 24:23, pages 17120.
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Hong Bao & Yong Shen. (2023) Unmasking BACE1 in aging and age-related diseases. Trends in Molecular Medicine 29:2, pages 99-111.
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Hasan Mustafa, Sai Nandan Morapakula, Prateek Jain & Srinjoy Ganguly. (2022) Variational Quantum Algorithms for Chemical Simulation and Drug Discovery. Variational Quantum Algorithms for Chemical Simulation and Drug Discovery.
Rodrigo D. Tosso, M. Natalia C. Zarycz, Ayelén Schiel, Luisa Goicoechea Moro, Héctor A. Baldoni, Emilio Angelina & Ricardo D. Enriz. (2022) Evaluating the conformational space of the active site of D 2 dopamine receptor. Scope and limitations of the standard docking methods . Journal of Computational Chemistry 43:19, pages 1298-1312.
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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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Samuel C. Ugbaja, Monsurat M. Lawal & Hezekiel M. Kumalo. (2022) An Overview of β-Amyloid Cleaving Enzyme 1 (BACE1) in Alzheimer's Disease Therapy: Elucidating its Exosite-Binding Antibody and Allosteric Inhibitor. Current Medicinal Chemistry 29:1, pages 114-135.
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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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Rodrigo D. Tosso, Oscar Parravicini, M. Natalia C. Zarycz, Emilio Angelina, Marcela Vettorazzi, Nélida Peruchena, Sebastián Andujar & Ricardo D. Enriz. (2020) Conformational and electronic study of dopamine interacting with the D 2 dopamine receptor . Journal of Computational Chemistry 41:21, pages 1898-1911.
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Varnavas D. Mouchlis, Georgia Melagraki, Lefteris C. Zacharia & Antreas Afantitis. (2020) Computer-Aided Drug Design of β-Secretase, γ-Secretase and Anti-Tau Inhibitors for the Discovery of Novel Alzheimer’s Therapeutics. International Journal of Molecular Sciences 21:3, pages 703.
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Adriano M. Luchi, Roxana N. Villafañe, J. Leonardo Gómez Chávez, M. Lucrecia Bogado, Emilio L. Angelina & Nelida M. Peruchena. (2019) Combining Charge Density Analysis with Machine Learning Tools To Investigate the Cruzain Inhibition Mechanism. ACS Omega 4:22, pages 19582-19594.
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Ludmila E. Campos, Francisco M. Garibotto, Emilio Angelina, Jiri Kos, Tihomir Tomašič, Nace Zidar, Danijel Kikelj, Tomas Gonec, Pavlina Marvanova, Petr Mokry, Josef Jampilek, Sergio E. Alvarez & Ricardo D. Enriz. (2019) Searching new structural scaffolds for BRAF inhibitors. An integrative study using theoretical and experimental techniques. Bioorganic Chemistry 91, pages 103125.
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Neetu Saini, Devinder Singh & Rajat Sandhir. (2019) Bacopa monnieri prevents colchicine-induced dementia by anti-inflammatory action. Metabolic Brain Disease 34:2, pages 505-518.
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Adriano Luchi, Emilio Angelina, Lucrecia Bogado, Stefano Forli, Arthur Olson & Nélida Peruchena. (2018) Flap-site Fragment Restores Back Wild-type Behaviour in Resistant Form of HIV Protease. Molecular Informatics 37:12, pages 1800053.
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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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Ezequiel Bruna-Haupt, Hugo A. Garro, Lucas Gutiérrez & Carlos R. Pungitore. (2018) Collection of alkenylcoumarin derivatives as Taq DNA polymerase inhibitors: SAR and in silico simulations. Medicinal Chemistry Research 27:5, pages 1432-1442.
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