Mostrar el registro sencillo del ítem
Exploración "in silico" del proceso inhibitorio de la ß-Secretasa por hidroxietilaminas: Una aproximación geométrica y energética en el tiempo
dc.contributor.advisor | Drosos Ramírez, Juan Carlos | |
dc.contributor.author | Gueto Tettay, Carlos Alberto | |
dc.date.accessioned | 2019-08-13T19:33:36Z | |
dc.date.available | 2019-08-13T19:33:36Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | TD660.6 / G938 | es |
dc.identifier.uri | https://hdl.handle.net/11227/9039 | |
dc.identifier.uri | http://dx.doi.org/10.57799/11227/77 | |
dc.description | Tesis (Doctor en Ciencias). -- Universidad de Cartagena. Facultad de Ciencias Exactas y Naturales, 2017 | es |
dc.description.abstract | Dentro de esta investigación, se busca explorar el mecanismo inhibitorio de la b-secretasa por parte de los hidroxietilaminos empleando técnicas de modelado molecular asistido por computadoras | es |
dc.format.medium | application/pdf | |
dc.language.iso | spa | es |
dc.publisher | Universidad de Cartagena | es |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0 | |
dc.subject | Biotecnología | es |
dc.subject | Inhibidores de enzima - Ensayo | es |
dc.subject | Inhibidores de enzima | es |
dc.subject | Inhibidores de enzima - Métodos de simulación | es |
dc.subject | Enzimas - Métodos de simulación | es |
dc.subject | Enzimas - Hidrogenólisis - Métodos de simulación | es |
dc.title | Exploración "in silico" del proceso inhibitorio de la ß-Secretasa por hidroxietilaminas: Una aproximación geométrica y energética en el tiempo | es |
dc.type | Trabajo de grado - Doctorado | spa |
dcterms.references | Abraham, M. J., Murtola, T., Schulz, R., Páll, S., Smith, J. C., Hess, B. & Lindahl, E. (2015). GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1-2: 19-25. | |
dcterms.references | Adlard, P. A., Tran, B. A., Finkelstein, D. I., Desmond, P. M., Johnston, L. A., Bush, A. I. & Egan, G. F. (2014). A review of beta-amyloid neuroimaging in Alzheimer's disease. Front Neurosci 8: 327. | |
dcterms.references | Ambure, P. & Roy, K. (2016). Understanding the structural requirements of cyclic sulfone hydroxyethylamines as hBACE1 inhibitors against Aβ plaques in Alzheimer's disease: a predictive QSAR approach. RSC Adv. 6: 28171-28186. | |
dcterms.references | Arodola, O. A. & Soliman, M. E. (2016). Molecular Dynamics Simulations of Ligand-Induced Flap Conformational Changes in Cathepsin-D-A Comparative Study. J Cell Biochem 117: 2643-2657. | |
dcterms.references | Barman, A. & Prabhakar, R. (2012). Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study. Journal of Chemical Information and Modeling 52: 1275-1287. | |
dcterms.references | Barman, A. & Prabhakar, R. (2012). Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study. Journal of Chemical Information and Modeling 52: 1275-1287. | |
dcterms.references | Barman, A. & Prabhakar, R. (2014). Computational Insights into Substrate and Site Specificities, Catalytic Mechanism, and Protonation States of the Catalytic Asp Dyad of β- Secretase. Scientifica 2014: 11 | |
dcterms.references | Barman, A. & Prabhakar, R. (2014). Computational Insights into Substrate and Site Specificities, Catalytic Mechanism, and Protonation States of the Catalytic Asp Dyad of beta - Secretase. Scientifica (Cairo) 2014: 598728. | |
dcterms.references | Barman, A., Schürer, S. & Prabhakar, R. (2011). Computational Modeling of Substrate Specificity and Catalysis of the β-Secretase (BACE1) Enzyme. Biochemistry 50: 4337-4349. | |
dcterms.references | Berendsen, H. J. C., van der Spoel, D. & van Drunen, R. (1995). GROMACS: A message-passing parallel molecular dynamics implementation. Computer Physics Communications 91: 43-56. | |
dcterms.references | Bernier, F., Sato, Y., Matijevic, M., Desmond, H., McGrath, S., Burns, L., Kaplow, J. M. & Albala, B. (2013). Clinical study of E2609, a novel BACE1 inhibitor, demonstrates target engagement and inhibition of BACE1 activity in CSF. Alzheimer's & Dementia 9: P886. | |
dcterms.references | Beswick, P., Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Gleave, R., Hawkins, J., Hussain, I., Johnson, C. N., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Skidmore, J., Soleil, V., Smith, K. J., Stanway, S., Stemp, G., Stuart, A., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S., Ward, J. & Wayne, G. (2008). BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells. Bioorg Med Chem Lett 18: 1022-1026. | |
dcterms.references | Brandon, C. J., Martin, B. P., McGee, K. J., Stewart, J. J. P. & Braun-Sand, S. B. (2015). An approach to creating a more realistic working model from a protein data bank entry. Journal of Molecular Modeling 21. | |
dcterms.references | Bras, N. F., Fernandes, P. A. & Ramos, M. J. (2014). Molecular dynamics studies on both bound and unbound renin protease. J Biomol Struct Dyn 32: 351-363 | |
dcterms.references | Cai, Y., Kurt Yilmaz, N., Myint, W., Ishima, R. & Schiffer, C. A. (2012). Differential Flap Dynamics in Wild-Type and a Drug Resistant Variant of HIV-1 Protease Revealed by Molecular Dynamics and NMR Relaxation. Journal of Chemical Theory and Computation 8: 3452- 3462. | |
dcterms.references | Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K. J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S. & Wayne, G. (2010). BACE-1 hydroxyethylamine inhibitors using novel edge-to-face interaction with Arg-296. Bioorg Med Chem Lett 20: 4639-4644. | |
dcterms.references | Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K. J., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S., Ward, J. & Wayne, G. (2008). BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs). Bioorg Med Chem Lett 18: 1011-1016. | |
dcterms.references | Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K. J., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S., Ward, J. & Wayne, G. (2008). BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character. Bioorg Med Chem Lett 18: 1017-1021. | |
dcterms.references | Cornell, W. D., Cieplak, P., Bayly, C. I., Gould, I. R., Merz, K. M., Ferguson, D. M., Spellmeyer, D. C., Fox, T., Caldwell, J. W. & Kollman, P. A. (1995). A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. Journal of the American Chemical Society 117: 5179-5197. | |
dcterms.references | Coutsias, E. A., Seok, C. & Dill, K. A. (2004). Using quaternions to calculate RMSD. Journal of Computational Chemistry 25: 1849-1857 | |
dcterms.references | Crunkhorn, S. (2016). Alzheimer disease: BACE1 inhibitor reduces β-amyloid production in humans. Nature Reviews Drug Discovery 16: 18-18. | |
dcterms.references | Crunkhorn, S. (2016). Computational chemistry: Novel virtual screening approach. Nature Reviews Drug Discovery 16: 18-18. | |
dcterms.references | Czodrowski, P., Sotriffer, C. A. & Klebe, G. (2007). Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study. Journal of Chemical Information and Modeling 47: 1590-1598. | |
dcterms.references | Chakraborty, S. & Basu, S. (2015). Structural insight into the mechanism of amyloid precursor protein recognition by beta-secretase 1: A molecular dynamics study. Biophys Chem 202: 1-12. | |
dcterms.references | Chakraborty, S., Ramachandran, B. & Basu, S. (2014). Encompassing receptor flexibility in virtual screening using ensemble docking-based hybrid QSAR: discovery of novel phytochemicals for BACE1 inhibition. Molecular BioSystems 10: 2684. | |
dcterms.references | Chang, W. P., Huang, X., Downs, D., Cirrito, J. R., Koelsch, G., Holtzman, D. M., Ghosh, A. K. & Tang, J. (2010). -Secretase inhibitor GRL-8234 rescues age-related cognitive decline in APP transgenic mice. The FASEB Journal 25: 775-784. | |
dcterms.references | Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., East, P., Hawkins, J., Howes, C., Hussain, I., Jeffrey, P., Maile, G., Matico, R., Mosley, J., Naylor, A., O’Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K. J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S. & Wayne, G. (2008). Second Generation of Hydroxyethylamine BACE-1 Inhibitors: Optimizing Potency and Oral Bioavailability. Journal of Medicinal Chemistry 51: 3313-3317. | |
dcterms.references | Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K. J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S. & Wayne, G. (2009). Second generation of BACE-1 inhibitors part 3: Towards non hydroxyethylamine transition state mimetics. Bioorg Med Chem Lett 19: 3674-3678 | |
dcterms.references | Charrier, N., Clarke, B., Cutler, L., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Howes, C., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K. J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S. & Wayne, G. (2009). Second generation of BACE-1 inhibitors. Part 1: The need for improved pharmacokinetics. Bioorg Med Chem Lett 19: 3664-3668. | |
dcterms.references | Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Hawkins, J., Hubbard, J., Hussain, I., Maile, G., Matico, R., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Rowland, P., Soleil, V., Smith, K. J., Sweitzer, S., Theobald, P., Vesey, D., Walter, D. S. & Wayne, G. (2009). Second generation of BACE-1 inhibitors part 2: Optimisation of the non-prime side substituent. Bioorg Med Chem Lett 19: 3669-3673 | |
dcterms.references | Chéron, N. & Shakhnovich, E. I. (2017). Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculations. Journal of Computational Chemistry | |
dcterms.references | Darden, T., York, D. & Pedersen, L. (1993). Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems. The Journal of Chemical Physics 98: 10089. | |
dcterms.references | Dhanabalan, A. K., Kesherwani, M., Velmurugan, D. & Gunasekaran, K. (2017). Identification of new BACE1 inhibitors using Pharmacophore and Molecular dynamics simulations approach. Journal of Molecular Graphics and Modelling. | |
dcterms.references | Domínguez, J. L., Christopeit, T., Villaverde, M. C., Gossas, T., Otero, J. M., Nyström, S., Baraznenok, V., Lindström, E., Danielson, U. H. & Sussman, F. (2010). Effect of the Protonation State of the Titratable Residues on the Inhibitor Affinity to BACE-1. Biochemistry 49: 7255-7263. | |
dcterms.references | Duan, Y., Wu, C., Chowdhury, S., Lee, M. C., Xiong, G., Zhang, W., Yang, R., Cieplak, P., Luo, R., Lee, T., Caldwell, J., Wang, J. & Kollman, P. (2003). A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. Journal of Computational Chemistry 24: 1999-2012. | |
dcterms.references | Edwards, G., 3rd, Moreno-Gonzalez, I. & Soto, C. (2016). Amyloid-beta and tau pathology following repetitive mild traumatic brain injury. Biochem Biophys Res Commun. | |
dcterms.references | Eketjäll, S., Janson, J., Kaspersson, K., Bogstedt, A., Jeppsson, F., Fälting, J., Haeberlein, S. B., Kugler, A. R., Alexander, R. C., Cebers, G. & Ho, P. (2016). AZD3293: A Novel, Orally Active BACE1 Inhibitor with High Potency and Permeability and Markedly Slow Off-Rate Kinetics. Journal of Alzheimer's Disease 50: 1109-1123. | |
dcterms.references | El-Hachem, N., Haibe-Kains, B., Khalil, A., Kobeissy, F. H. & Nemer, G. (2017). AutoDock and AutoDockTools for Protein-Ligand Docking: Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1(BACE1) as a Case Study. 1598: 391-403. | |
dcterms.references | Ellis, C. R. & Shen, J. (2015). pH-Dependent Population Shift Regulates BACE1 Activity and Inhibition. Journal of the American Chemical Society 137: 9543-9546. | |
dcterms.references | Ellis, C. R., Tsai, C.-C., Lin, F.-Y. & Shen, J. (2017). Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor. Journal of Computational Chemistry 38: 1260-1269. | |
dcterms.references | Evin, G. (2016). Future Therapeutics in Alzheimer's Disease: Development Status of BACE Inhibitors. BioDrugs 30: 173-194. | |
dcterms.references | Fedele, E., Rivera, D., Marengo, B., Pronzato, M. A. & Ricciarelli, R. (2015). Amyloid beta: Walking on the dark side of the moon. Mech Ageing Dev 152: 1-4. | |
dcterms.references | Ghosh, A. K. & Osswald, H. L. (2014). BACE1 (β-secretase) inhibitors for the treatment of Alzheimer's disease. Chemical Society Reviews 43: 6765-6813. | |
dcterms.references | Gorfe, A. A. & Caflisch, A. (2005). Functional plasticity in the substrate binding site of betasecretase. Structure 13: 1487-1498. | |
dcterms.references | Gueto-Tettay, C., Drosos, J. C. & Vivas-Reyes, R. (2011). Quantum mechanics study of the hydroxyethylamines-BACE-1 active site interaction energies. J Comput Aided Mol Des 25: 583-597. | |
dcterms.references | H. Al-Nadaf, A. & Taha, M. O. (2015). Identification of Small Molecule Memapsin Inhibitors via Computation-based Virtual Screening. Advances in Pharmacology and Pharmacy 3: 53- 63. | |
dcterms.references | Haass, C., Kaether, C., Thinakaran, G. & Sisodia, S. (2012). Trafficking and proteolytic processing of APP. Cold Spring Harb Perspect Med 2: a006270. | |
dcterms.references | Harrington, K. D., Lim, Y. Y., Gould, E. & Maruff, P. (2014). Amyloid-beta and depression in healthy older adults: A systematic review. Aust N Z J Psychiatry. | |
dcterms.references | Hernandez-Rodriguez, M., Correa-Basurto, J., Gutierrez, A., Vitorica, J. & Rosales-Hernandez, M. C. (2016). Asp32 and Asp228 determine the selective inhibition of BACE1 as shown by docking and molecular dynamics simulations. Eur J Med Chem: IN PRESS | |
dcterms.references | Hersi, M., Irvine, B., Gupta, P., Gomes, J., Birkett, N. & Krewski, D. (2017). Risk factors associated with the onset and progression of Alzheimer’s disease: A systematic review of the evidence. NeuroToxicology. | |
dcterms.references | Hess, B., Bekker, H., Berendsen, H. J. C. & Fraaije, J. G. E. M. (1997). LINCS: A linear constraint solver for molecular simulations. Journal of Computational Chemistry 18: 1463-1472. | |
dcterms.references | Hong, L., Koelsch, G., Lin, X., Wu, S., Terzyan, S., Ghosh, A. K., Zhang, X. C. & Tang, J. (2000). Structure of the protease domain of memapsin 2 (beta-secretase) complexed with inhibitor. Science 290: 150-153. | |
dcterms.references | Hong, L. & Tang, J. (2004). Flap Position of Free Memapsin 2 (β-Secretase), a Model for Flap Opening in Aspartic Protease Catalysis. Biochemistry 43: 4689-4695. | |
dcterms.references | Hornak, V., Okur, A., Rizzo, R. C. & Simmerling, C. (2006). HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations. Proceedings of the National Academy of Sciences 103: 915-920. | |
dcterms.references | Huang, D., Liu, Y., Shi, B., Li, Y., Wang, G. & Liang, G. (2013). Comprehensive 3D-QSAR and binding mode of BACE-1 inhibitors using R-group search and molecular docking. J Mol Graph Model 45: 65-83. | |
dcterms.references | Huey, R., Morris, G. M., Olson, A. J. & Goodsell, D. S. (2007). A semiempirical free energy force field with charge-based desolvation. Journal of Computational Chemistry 28: 1145-1152. | |
dcterms.references | Humphrey, W., Dalke, A. & Schulten, K. (1996). VMD: visual molecular dynamics. J Mol Graph 14: 33-38, 27-38. | |
dcterms.references | Hussain, I., Hawkins, J., Harrison, D., Hille, C., Wayne, G., Cutler, L., Buck, T., Walter, D., Demont, E., Howes, C., Naylor, A., Jeffrey, P., Gonzalez, M. I., Dingwall, C., Michel, A., Redshaw, S. & Davis, J. B. (2007). Oral administration of a potent and selective non-peptidic BACE1 inhibitor decreases ?-cleavage of amyloid precursor protein and amyloid-? production in vivo. Journal of Neurochemistry 100: 802-809. | |
dcterms.references | Iqbal, K., Liu, F. & Gong, C. X. (2016). Tau and neurodegenerative disease: the story so far. Nat Rev Neurol 12: 15-27. | |
dcterms.references | Ishima, R. & Louis, J. M. (2008). A diverse view of protein dynamics from NMR studies of HIV-1 protease flaps. Proteins 70: 1408-1415 | |
dcterms.references | John, S., Thangapandian, S., Sakkiah, S. & Lee, K. (2011). Potent bace-1 inhibitor design using pharmacophore modeling, in silico screening and molecular docking studies. BMC Bioinformatics 12: S28. | |
dcterms.references | Jonsson, T., Atwal, J. K., Steinberg, S., Snaedal, J., Jonsson, P. V., Bjornsson, S., Stefansson, H., Sulem, P., Gudbjartsson, D., Maloney, J., Hoyte, K., Gustafson, A., Liu, Y., Lu, Y., Bhangale, T., Graham, R. R., Huttenlocher, J., Bjornsdottir, G., Andreassen, O. A., Jonsson, E. G., Palotie, A., Behrens, T. W., Magnusson, O. T., Kong, A., Thorsteinsdottir, U., Watts, R. J. & Stefansson, K. (2012). A mutation in APP protects against Alzheimer's disease and agerelated cognitive decline. Nature 488: 96-99. | |
dcterms.references | Kabsch, W. (1976). A solution for the best rotation to relate two sets of vectors. Acta Crystallographica Section A 32: 922-923. | |
dcterms.references | Karubiu, W., Bhakat, S., McGillewie, L. & Soliman, M. E. S. (2015). Flap dynamics of plasmepsin proteases: insight into proposed parameters and molecular dynamics. Molecular BioSystems 11: 1061-1066. | |
dcterms.references | Klamt, A. & Schüürmann, G. (1993). COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc., Perkin Trans. 2: 799-805. | |
dcterms.references | Kocak, A., Erol, I., Yildiz, M. & Can, H. (2016). Computational insights into the protonation states of catalytic dyad in BACE1-acyl guanidine based inhibitor complex. J Mol Graph Model 70: 226-235. | |
dcterms.references | Kortum, S. W., Benson, T. E., Bienkowski, M. J., Emmons, T. L., Prince, D. B., Paddock, D. J., Tomasselli, A. G., Moon, J. B., LaBorde, A. & TenBrink, R. E. (2007). Potent and selective isophthalamide S2 hydroxyethylamine inhibitors of BACE1. Bioorg Med Chem Lett 17: 3378-3383. | |
dcterms.references | Kumalo, H. M., Bhakat, S. & Soliman, M. E. (2016). Investigation of flap flexibility of betasecretase using molecular dynamic simulations. J Biomol Struct Dyn 34: 1008-1019. | |
dcterms.references | Kumalo, H. M. & Soliman, M. E. (2016). A comparative molecular dynamics study on BACE1 and BACE2 flap flexibility. J Recept Signal Transduct Res 36: 505-514. | |
dcterms.references | Kumar, A., Roy, S., Tripathi, S. & Sharma, A. (2015). Molecular docking based virtual screening of natural compounds as potential BACE1 inhibitors: 3D QSAR pharmacophore mapping and molecular dynamics analysis. Journal of Biomolecular Structure and Dynamics 34: 239-249. | |
dcterms.references | Li, R., Lindholm, K., Yang, L. B., Yue, X., Citron, M., Yan, R., Beach, T., Sue, L., Sabbagh, M., Cai, H., Wong, P., Price, D. & Shen, Y. (2004). Amyloid β peptide load is correlated with increased β-secretase activity in sporadic Alzheimer's disease patients. Proceedings of the National Academy of Sciences of the United States of America 101: 3632-3637 | |
dcterms.references | Mahanti, M., Bhakat, S., Nilsson, U. J. & Soderhjelm, P. (2016). Flap Dynamics in Aspartic Proteases: A Computational Perspective. Chem Biol Drug Des 88: 159-177. | |
dcterms.references | Mahoney, M. W. & Jorgensen, W. L. (2000). A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions. The Journal of Chemical Physics 112: 8910-8922. | |
dcterms.references | Maillard, M. C., Hom, R. K., Benson, T. E., Moon, J. B., Mamo, S., Bienkowski, M., Tomasselli, A. G., Woods, D. D., Prince, D. B., Paddock, D. J., Emmons, T. L., Tucker, J. A., Dappen, M. S., Brogley, L., Thorsett, E. D., Jewett, N., Sinha, S. & John, V. (2007). Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human β-Secretase†. Journal of Medicinal Chemistry 50: 776-781. | |
dcterms.references | Mandal, M., Zhu, Z., Cumming, J. N., Liu, X., Strickland, C., Mazzola, R. D., Caldwell, J. P., Leach, P., Grzelak, M., Hyde, L., Zhang, Q., Terracina, G., Zhang, L., Chen, X., Kuvelkar, R., Kennedy, M. E., Favreau, L., Cox, K., Orth, P., Buevich, A., Voigt, J., Wang, H., Kazakevich, I., McKittrick, B. A., Greenlee, W., Parker, E. M. & Stamford, A. W. (2012). Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation. Journal of Medicinal Chemistry 55: 9331-9345. | |
dcterms.references | Manoharan, P., Vijayan, R. S. K. & Ghoshal, N. (2010). Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies. Journal of Computer-Aided Molecular Design 24: 843-864. | |
dcterms.references | Martin, B. P., Brandon, C. J., Stewart, J. J. P. & Braun-Sand, S. B. (2015). Accuracy issues involved in modelingin vivoprotein structures using PM7. Proteins: Structure, Function, and Bioinformatics 83: 1427-1435. | |
dcterms.references | May, P. C., Willis, B. A., Lowe, S. L., Dean, R. A., Monk, S. A., Cocke, P. J., Audia, J. E., Boggs, L. N., Borders, A. R., Brier, R. A., Calligaro, D. O., Day, T. A., Ereshefsky, L., Erickson, J. A., Gevorkyan, H., Gonzales, C. R., James, D. E., Jhee, S. S., Komjathy, S. F., Li, L., Lindstrom, T. D., Mathes, B. M., Martenyi, F., Sheehan, S. M., Stout, S. L., Timm, D. E., Vaught, G. M., Watson, B. M., Winneroski, L. L., Yang, Z. & Mergott, D. J. (2015). The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A Pharmacodynamic Responses in Mice, Dogs, and Humans. Journal of Neuroscience 35: 1199-1210. | |
dcterms.references | Menting, K. W. & Claassen, J. A. (2014). beta-secretase inhibitor; a promising novel therapeutic drug in Alzheimer's disease. Front Aging Neurosci 6: 165. | |
dcterms.references | Mishra, S. & Caflisch, A. (2011). Dynamics in the Active Site of β-Secretase: A Network Analysis of Atomistic Simulations. Biochemistry 50: 9328-9339. | |
dcterms.references | Miyamoto, S. & Kollman, P. A. (1992). Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models. Journal of Computational Chemistry 13: 952-962. | |
dcterms.references | Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S. & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem 30: 2785-2791. | |
dcterms.references | Morrone, C. D., Liu, M., Black, S. E. & McLaurin, J. (2015). Interaction between therapeutic interventions for Alzheimer’s disease and physiological Aβ clearance mechanisms. Frontiers in Aging Neuroscience 7 | |
dcterms.references | O'Brien, R. J. & Wong, P. C. (2011). Amyloid precursor protein processing and Alzheimer's disease. Annu Rev Neurosci 34: 185-204. | |
dcterms.references | Oehlrich, D., Prokopcova, H. & Gijsen, H. J. M. (2014). The evolution of amidine-based brain penetrant BACE1 inhibitors. Bioorganic & medicinal chemistry letters 24: 2033-2045. | |
dcterms.references | Palakurti, R., Sriram, D., Yogeeswari, P. & Vadrevu, R. (2013). Multiple e-Pharmacophore Modeling Combined with High-Throughput Virtual Screening and Docking to Identify Potential Inhibitors of β-Secretase(BACE1). Molecular Informatics 32: 385-398. | |
dcterms.references | Park, H. & Lee, S. (2003). Determination of the Active Site Protonation State of β-Secretase from Molecular Dynamics Simulation and Docking Experiment: Implications for StructureBased Inhibitor Design. Journal of the American Chemical Society 125: 16416-16422. | |
dcterms.references | Patel, S., Vuillard, L., Cleasby, A., Murray, C. W. & Yon, J. (2004). Apo and inhibitor complex structures of BACE (beta-secretase). Journal of molecular biology 343: 407-416. | |
dcterms.references | Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C. & Ferrin, T. E. (2004). UCSF Chimera—A visualization system for exploratory research and analysis. Journal of Computational Chemistry 25: 1605-1612. | |
dcterms.references | Polgar, T. & Keseru, G. M. (2011). Integration of virtual and high throughput screening in lead discovery settings. Comb Chem High Throughput Screen 14: 889-897. | |
dcterms.references | Polgar, T., Magyar, C., Simon, I. & Keseru, G. M. (2007). Impact of ligand protonation on virtual screening against beta-secretase (BACE1). J Chem Inf Model 47: 2366-2373. | |
dcterms.references | Pradeep, N., Munikumar, M., Swargam, S., Hema, K., Sudheer Kumar, K. & Umamaheswari, A. (2015). 197 Combination of e- harmacophore modeling, multiple docking strategies and molecular dynamic simulations to discover of novel antagonists of BACE1. Journal of Biomolecular Structure and Dynamics 33: 129-130. | |
dcterms.references | Prado-Prado, F., Escobar-Cubiella, M. & Garcia-Mera, X. (2011). Review of Bioinformatics and QSAR Studies of β-Secretase Inhibitors. Current Bioinformatics 6: 3-15. | |
dcterms.references | Pronk, S., Páll, S., Schulz, R., Larsson, P., Bjelkmar, P., Apostolov, R., Shirts, M. R., Smith, J. C., Kasson, P. M., van der Spoel, D., Hess, B. & Lindahl, E. (2013). GROMACS 4.5: a highthroughput and highly parallel open source molecular simulation toolkit. Bioinformatics. | |
dcterms.references | Quartino, A., Huledal, G., Sparve, E., Lüttgen, M., Bueters, T., Karlsson, P., Olsson, T., Paraskos, J., Maltby, J., Claeson-Bohnstedt, K., Lee, C.-M., Alexander, R., Fälting, J. & Paulsson, B. (2014). Population pharmacokinetic and pharmacodynamic analysis of plasma Aβ40and Aβ42following single oral doses of the BACE1 inhibitor AZD3839 to healthy volunteers. Clinical Pharmacology in Drug Development 3: 396-405. | |
dcterms.references | Rajamani, R. & Reynolds, C. H. (2004). Modeling the Protonation States of the Catalytic Aspartates in β-Secretase. Journal of Medicinal Chemistry 47: 5159-5166. | |
dcterms.references | Reitz, C. & Mayeux, R. (2014). Alzheimer disease: epidemiology, diagnostic criteria, risk factors and biomarkers. Biochem Pharmacol 88: 640-651. | |
dcterms.references | Ren, Z., Tam, D., Xu, Y.-Z., Wone, D., Yuan, S., Sham, H. L., Cheung, H., Regnstrom, K., Chen, X., Rudolph, D., Jobling, M. F., Artis, D. R. & Bova, M. P. (2013). Development of a Novel βSecretase Binding Assay Using the AlphaScreen Platform. Journal of Biomolecular Screening 18: 695-704. | |
dcterms.references | Rueeger, H., Lueoend, R., Rogel, O., Rondeau, J.-M., Möbitz, H., Machauer, R., Jacobson, L., Staufenbiel, M., Desrayaud, S. & Neumann, U. (2012). Discovery of Cyclic Sulfone Hydroxyethylamines as Potent and Selective β-Site APP-Cleaving Enzyme 1 (BACE1) Inhibitors: Structure-Based Design and in Vivo Reduction of Amyloid β-Peptides. Journal of Medicinal Chemistry 55: 3364-3386. | |
dcterms.references | S. Liu, C., Ruthirakuhan, M., A. Chau, S., Herrmann, N., F. Carvalho, A. & L. Lanctôt, K. (2016). Pharmacological Management of Agitation and Aggression in Alzheimer's Disease: A Review of Current and Novel Treatments. Current Alzheimer Research 13: 1134-1144. | |
dcterms.references | Sabbah, D. A. & Zhong, H. A. (2016). Modeling the protonation states of β-secretase binding pocket by molecular dynamics simulations and docking studies. Journal of Molecular Graphics and Modelling 68: 206-215. | |
dcterms.references | Saito, S. & Ihara, M. (2014). New therapeutic approaches for Alzheimer's disease and cerebral amyloid angiopathy. Front Aging Neurosci 6: 290. | |
dcterms.references | Scheltens, P., Blennow, K., Breteler, M. M. B., de Strooper, B., Frisoni, G. B., Salloway, S. & Van der Flier, W. M. (2016). Alzheimer's disease. The Lancet 388: 505-517 | |
dcterms.references | Serrano-Pozo, A., Frosch, M. P., Masliah, E. & Hyman, B. T. (2011). Neuropathological alterations in Alzheimer disease. Cold Spring Harb. Perspect. Med. 1: a006189 | |
dcterms.references | Small, S. A. & Duff, K. (2008). Linking Aβ and Tau in Late-Onset Alzheimer's Disease: A Dual Pathway Hypothesis. Neuron 60: 534-542. | |
dcterms.references | Soares, R. O., Torres, P. H. M., da Silva, M. L. & Pascutti, P. G. (2016). Dataset showing the impact of the protonation states on molecular dynamics of HIV protease. Data in Brief 8: 1144- 1150. | |
dcterms.references | Spronk, S. A. & Carlson, H. A. (2011). The role of tyrosine 71 in modulating the flap conformations of BACE1. Proteins: Structure, Function, and Bioinformatics 79: 2247-2259. | |
dcterms.references | Stamford, A. & Strickland, C. (2013). Inhibitors of BACE for treating Alzheimer's disease: a fragment-based drug discovery story. Current Opinion in Chemical Biology 17: 320-328. | |
dcterms.references | Stewart, J. J. (2009). Application of the PM6 method to modeling proteins. J Mol Model 15: 765- 805. | |
dc.rights.access | openAccess | |
dc.type.driver | info:eu-repo/semantics/doctoralThesis |
Ficheros en el ítem
Este ítem aparece en la(s) siguiente(s) colección(ones)
-
Ciencias [3]