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dc.contributor.authorSantoso, Broto
dc.contributor.authorHanwar, Dedi
dc.contributor.authorSuhendi, Andi
dc.date.accessioned2016-02-27T06:53:58Z
dc.date.available2016-02-27T06:53:58Z
dc.date.issued2016-02
dc.identifier.citationBerg, S., Bergh, M., Hellberg, S., Högdin, K., Lo-Alfredsson, Y., Söderman, P., von Berg, S., Weigelt, T., Ormö, M., Xue, Y., Tucker, J., Neelissen, J., Jerning, E., Nilsson, Y. and Bhat, R. (2012) 'Discovery of Novel Potent and Highly Selective Glycogen Synthase Kinase-3β (GSK3β) Inhibitors for Alzheimer’s Disease: Design, Synthesis, and Characterization of Pyrazines', Journal of Medicinal Chemistry, 55(21), pp. 9107-9119. Bertrand, J. A., Thieffine, S., Vulpetti, A., Cristiani, C., Valsasina, B., Knapp, S., Kalisz, H. M. and Flocco, M. (2003) 'Structural Characterization of the GSK-3β Active Site Using Selective and Non-selective ATP- mimetic Inhibitors', Journal of Molecular Biology, 333(2), pp. 393- 407. Bhat, R., Xue, Y., Berg, S., Hellberg, S., Ormö, M., Nilsson, Y., Radesäter, A.-C., Jerning, E., Markgren, P.-O., Borgegård, T., Nylöf, M., Giménez- Cassina, A., Hernández, F., Lucas, J. J., Díaz-Nido, J. and Avila, J. (2003) 'Structural Insights and Biological Effects of Glycogen Synthase Kinase 3-specific Inhibitor AR-A014418', Journal of Biological Chemistry, 278(46), pp. 45937-45945. Cohen, P. and Goedert, M. (2004) 'GSK3 inhibitors: development and therapeutic potential', Nat Rev Drug Discov, 3(6), pp. 479-487. Gentile, G., Bernasconi, G., Pozzan, A., Merlo, G., Marzorati, P., Bamborough, P., Bax, B., Bridges, A., Brough, C., Carter, P., Cutler, G., Neu, M. and Takada, M. (2011) 'Identification of 2-(4- pyridyl)thienopyridinones as GSK- 3β inhibitors', Bioorganic & Medicinal Chemistry Letters, 21(16), pp. 4823-4827. Gentile, G., Merlo, G., Pozzan, A., Bernasconi, G., Bax, B., Bamborough, P., Bridges, A., Carter, P., Neu, M., Yao, G., Brough, C., Cutler, G., Coffin, A. and Belyanskaya, S. (2012) '5-Aryl-4- carboxamide-1,3-oxazoles: Potent and selective GSK-3 inhibitors', Bioorganic & Medicinal Chemistry Letters, 22(5), pp. 1989-1994. Meijer, L., Flajolet, M. and Greengard, P. (2004) 'Pharmacological inhibitors of glycogen synthase kinase 3', Trends in pharmacological sciences, 25(9), pp. 471-480. Meijer, L., Skaltsounis, A.-L., Magiatis, P., Polychronopoulos, P., Knockaert, M., Leost, M., Ryan, X. P., Vonica, C. A., Brivanlou, A., Dajani, R., Crovace, C., Tarricone, C., Musacchio, A., Roe, S. M., Pearl, L. and Greengard, P. (2003) 'GSK-3- Selective Inhibitors Derived from Tyrian Purple Indirubins', Chemistry & Biology, 10(12), pp. 1255-1266. Menichincheri, M., Bargiotti, A., Berthelsen, J., Bertrand, J. A., Bossi, R., Ciavolella, A., Cirla, A., Cristiani, C., Croci, V., D’Alessio, R., Fasolini, M., Fiorentini, F., Forte, B., Isacchi, A., Martina, K., Molinari, A., Montagnoli, A., Orsini, P., Orzi, F., Pesenti, E., Pezzetta, D., Pillan, A., Poggesi, I., Roletto, F., Scolaro, A., Tatò, M., Tibolla, M., Valsasina, B., Varasi, M., Volpi, D., Santocanale, C. and Vanotti, E. (2009) 'First Cdc7 Kinase Inhibitors: Pyrrolopyridinones as Potent and Orally Active Antitumor Agents. 2. Lead Discovery', Journal of Medicinal Chemistry, 52(2), pp. 293- 307. Saitoh, M., Kunitomo, J., Kimura, E., Iwashita, H., Uno, Y., Onishi, T., Uchiyama, N., Kawamoto, T., Tanaka, T., Mol, C. D., Dougan, D. R., Textor, G. P., Snell, G. P., Takizawa, M., Itoh, F. and Kori, M. (2009) '2-{3-[4- (Alkylsulfinyl)phenyl]-1-benzofuran- 5-yl}-5-methyl-1,3,4-oxadiazole Derivatives as Novel Inhibitors of Glycogen Synthase Kinase-3β with Good Brain Permeability', Journal of Medicinal Chemistry, 52(20), pp. 6270-6286. Salentin, S., Schreiber, S., Haupt, V. J., Adasme, M. F. and Schroeder, M. (2015) 'PLIP: fully automated protein–ligand interaction profiler', Nucleic Acids Research, 43(W1), pp. W443-W447. Sivaprakasam, P., Han, X., Civiello, R. L., Jacutin-Porte, S., Kish, K., Pokross, M., Lewis, H. A., Ahmed, N., Szapiel, N., Newitt, J. A., Baldwin, E. T., Xiao, H., Krause, C. M., Park, H., Nophsker, M., Lippy, J. S., Burton, C. R., Langley, D. R., Macor, J. E. and Dubowchik, G. M. (2015) 'Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in- depth exploration of chemical space around a pyrrolopyridinone core', Bioorganic & Medicinal Chemistry Letters, 25(9), pp. 1856-1863.in_ID
dc.identifier.issn2407-9189
dc.identifier.urihttp://hdl.handle.net/11617/6838
dc.description.abstractInsulin resistance causes 90% of type 2 diabetes mellitus (DM) cases and this is due to an increase in the activity of glycogen synthase kinase-3 (GSK-3). Dephosphorylation and activation of glycogen synthase prevent type 2 diabetes by inhibiting the work of GSK-3 beta isoform primarily. The study was done in unix (mac and linux) operating system with the sequence of steps were optimization of geometry of ligand, ligand and protein preparation, validation of docking methods, molecular docking and analysis, and 3D modeling of ligand-protein interactions. Optimization of target ligand geometry using Gaussian showed that molecular docking score increased 62.5% compared with geometry optimization using MarvinSpace. Polyhydroxy compound zerumbon derivats: ZER04, ZER05 and ZER06 potential to be tested further in the laboratory as an anti- type 2 diabetes both in vitro and in vivo. This is based on the ability of the compounds in term of molecular interactions that better than the native ligand of target protein 4PTE, 4AFJ, 3ZRK, 3GB2, 3DU8 and 1Q3W (60% of the total protein targets tested) as an inhibitor of glycogen synthase kinase- 3 types of beta (GSK-3b).in_ID
dc.language.isoidin_ID
dc.publisherLPPM Universitas Muhammadiyah Semarangin_ID
dc.subjectpolyhydroxyzerumbonein_ID
dc.subjectglycogen synthase kinase-3 betain_ID
dc.subjectdocking molecularin_ID
dc.subjectDOCK6in_ID
dc.titlePrediksi 3d-Molekular Aktivitas Turunan Senyawa Polihidroksi Zerumbon Terhadap Glikogen Sintase Kinase-3 Beta (GSK-3B) Menggunakan Dock6in_ID
dc.typeArticlein_ID


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