Retrospective Validation of a Structure-Based Virtual Screening Protocol to Identify Ligands for Estrogen Receptor Alpha and Its Application to Identify the Alpha-Mangostin Binding Pose
Agustina Setiawati(1), Florentinus Dika Octa Riswanto(2), Sri Hartati Yuliani(3), Enade Perdana Istyastono(4*)
(1) Laboratory of Pharmacognosy-Phytochemistry, Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Yogyakarta 55284
(2) Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Yogyakarta 55284
(3) Laboratory of Pharmaceutical Technology, Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Yogyakarta 55284
(4) Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Yogyakarta 55284; Laboratory of Pharmaceutical Technology, Faculty of Pharmacy, Sanata Dharma University, Paingan, Maguwoharjo, Depok, Yogyakarta 55284; Center for Environmental Studies Sanata Dharma University (CESSDU), Soropadan, Condongcatur, Depok, Yogyakarta 55283
(*) Corresponding Author
Abstract
Keywords
Full Text:
Full Text PdfReferences
[1] Siegel, R., Naishadham, D., and Jemal, A., 2012, CA Cancer J. Clin., 62 (1), 10–29.
[2] Jemal, A., Bray, F., and Ferlay, J., 2011, CA Cancer J. Clin., 61 (2), 69–90.
[3] Purnomosari, D., 2006, PhD Thesis, VU University, Amsterdam.
[4] Harvey, J.M., Clark, G.M., Osborne, C.K., and Allred, D.C., 1999, J. Clin. Oncol., 17 (5), 1474–1481.
[5] Mouridsen, H., Giobbie-Hurder, A., Goldhirsch, A., Thürlimann, B., Paridaens, R., Smith, I., Mauriac, L., Forbes, J.F., Price, K.N., Regan, M.M., Gelber, R.D., and Coates, A.S., 2009, N. Engl. J. Med., 361 (8), 766–776.
[6] Desta, Z., Ward, B.A., Soukhova, N.V., and Flockhart, D.A., 2004, J. Pharmacol. Exp. Ther., 310 (3), 1062–1075.
[7] Shiau, A.K., Barstad, D., Loria, P.M., Cheng, L., Kushner, P.J., Agard, D.A., and Greene, G.L., 1998, Cell, 95 (7), 927–937.
[8] Anita, Y., Radifar, M., Kardono, L., Hanafi, M., and Istyastono, E.P., 2012, Bioinformation, 8 (19), 901–906.
[9] Mysinger, M.M., Carchia, M., Irwin, J.J., and Shoichet, B.K., 2012, J. Med. Chem., 55 (14), 6582–6594.
[10] De Graaf, C., Kooistra, A.J., Vischer, H.F., Katritch, V., Kuijer, M., Shiroishi, M., Iwata, S., Shimamura, T., Stevens, R.C., de Esch, I.J.P., and Leurs, R., 2011, J. Med. Chem., 54 (23), 8195–8206.
[11] Van Gunsteren, W.F., Bakowies, D., Baron, R., Chandrasekhar, I., Christen, M., Daura, X., Gee, P., Geerke, D.P., Glättli, A., Hünenberger, P.H., Kastenholz, M.A., Oostenbrink, C., Schenk, M., Trzesniak, D., van der Vegt, N.F.A., and Yu, H.B., 2006, Angew. Chem. Int. Ed., 45 (25), 4064–4092.
[12] Kooistra, A.J., Leurs, R., de Esch, I.J.P., and de Graaf, C., 2014, “From Three-Dimensional GPCR Structure to Rational Ligand Discovery” in G Protein-Coupled Receptors - Modeling and Simulation., Ed. Filizola, M., Springer Netherlands, 129–157.
[13] De Graaf, C., Oostenbrink, C., Keizers, P.H.J., van der Wijst, T., Jongejan, A., and Vermeulen, N.P.E., 2006, J. Med. Chem., 49 (8), 2417–2430.
[14] Istyastono, E.P., Nijmeijer, S., Lim, H.D., van de Stolpe, A., Roumen, L., Kooistra, A.J., Vischer, H.F., de Esch, I.J.P., Leurs, R., and de Graaf, C, 2011, J. Med. Chem., 54 (23), 8136–8147.
[15] Sirci, F., Istyastono, E.P., Vischer, H.F., Kooistra, A.J., Nijmeijer, S., Kuijer, M., Wijtmans, M., Mannhold, R., Leurs, R., de Esch, I.J.P., and de Graaf, C., 2012, J. Chem. Inf. Model., 52 (12), 3308–3324.
[16] Irwin, J.J., Sterling, T., Mysinger, M.M., Bolstad, E.S., and Coleman, R.G., 2012, J. Chem. Inf. Model., 52 (7), 1757–1768.
[17] Huang, N., Shoichet, B.K., and Irwin, J.J., 2006, J. Med. Chem., 49 (23), 6789–6801.
[18] Radifar, M., Yuniarti, N., and Istyastono, E.P., 2013, Bioinformation, 9 (6), 325–328.
[19] Korb, O., Stützle, T., and Exner, T.E., 2009, J. Chem. Inf. Model., 49, 1, 84–96.
[20] Hopert, A.C., Beyer, A., Frank, K., Strunck, E., Wünsche, W., and Vollmer, G., 1998, Environ. Health Perspect., 106 (9), 581–586.
[21] Shibata, M.A., Iinuma, M., Morimoto, J., Kurose, H., Akamatsu, K., Okuno, Y., Akao, Y., and Otsuki, Y., 2011, BMC Med., 9 (69), 1–18.
[22] Korb, O., Stützle, T., and Exner, T.E., 2007, Swarm Intell., 1 (2), 115–134.
[23] Robin, X., Turck, N., Hainard, A., Tiberti, N., Lisacek, F., Sanchez, J.C., and Müller, M., 2011, BMC Bioinf., 12 (77), 1–8.
[24] Lill, M.A., and Danielson, M.L., 2011, J. Comput. Aided Mol. Des., 25 (1), 13–19.
[25] The PyMOL Molecular Graphics System, Version 1.2r1, Schrödinger, LLC.
[26] De Graaf, C., and Rognan, D., 2008, J. Med. Chem., 51 (16), 4978–4985.
[27] Istyastono, E.P., 2012, Indo. J. Chem., 12 (2), 141–145.
[28] Marcou, G., and Rognan, D. 2007, J. Chem. Inf. Model., 47 (1), 195–207.
[29] Shi, W., and Zeng, W., 2013, Int. J. Environ. Res. Public Health, 10 (6), 2578–2595.
[30] Wijtmans, M., de Graaf, C., de Kloe, G., Istyastono, E.P., Smit, J., Lim, H., Boonnak, R., Nijmeijer, S., Smits, R.A., Jongejan, A., Zuiderveld, O., de Esch, I.J.P., and Leurs, R., 2011, J. Med. Chem., 54 (6), 1693–1703.
[31] Radifar, M., Yuniarti, N., and Istyastono, E.P., 2013, Indo. J. Chem., 13 (3), 283–286.
[32] Jain, A.N., and Nicholls, A., 2008, J. Comput. Aided Mol. Des., 22 (3-4), 133–139.
[33] Yodhnu, S., Sirikatitham, A., and Wattanapiromsakul, C., 2009, J. Chromatogr. Sci., 47 (3), 185–189.
[34] Purwanto, A., 2008, Skripsi, Universitas Sebelas Maret Surakarta
[35] Balunas, M.J., Su, B., Brueggemeier, R.W., and Kinghorn, A., 2008, J. Nat. Prod., 71 (7), 1161–1166.
DOI: https://doi.org/10.22146/ijc.21245
Article Metrics
Abstract views : 3264 | views : 3291Copyright (c) 2014 Indonesian Journal of Chemistry
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.
View The Statistics of Indones. J. Chem.