메뉴 건너뛰기




Volumn 214, Issue 1, 2012, Pages 81-85

In silico approach to evaluate molecular interaction between mycotoxins and the estrogen receptors ligand binding domain: A case study on zearalenone and its metabolites

Author keywords

Food safety; In silico screening; Molecular modeling; Toxins; Zearalenone

Indexed keywords

11 [4 [[5 [(4,4,5,5,5 PENTAFLUOROPENTYL)SULFONYL]PENTYL]OXY]PHENYL]ESTRADIOL; AFLATOXIN B1; ALPHA ZEARALENOL; ALPHA ZERALANOL; ANTIESTROGEN; ARGININE; BETA ZEARALENOL; BETA ZERALANOL; COUMESTROL; DIETHYLSTILBESTROL; ENDOCRINE DISRUPTOR; ESTRADIOL; ESTROGEN RECEPTOR ALPHA; FULVESTRANT; GENISTEIN; HISTIDINE; ICI 165384; MYCOTOXIN; QUERCETIN; UNCLASSIFIED DRUG; ZEARALANONE; ZEARALENONE; ZEARALENONE 14 SULFATE;

EID: 84865651203     PISSN: 03784274     EISSN: 18793169     Source Type: Journal    
DOI: 10.1016/j.toxlet.2012.07.023     Document Type: Letter
Times cited : (47)

References (38)
  • 1
    • 61849169468 scopus 로고    scopus 로고
    • Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach
    • January
    • Amadasi A., Mozzarelli A., Meda C., Maggi A., Cozzini P. Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach. Chemical Research in Toxicology 2009, 22(January (1)):52-63.
    • (2009) Chemical Research in Toxicology , vol.22 , Issue.1 , pp. 52-63
    • Amadasi, A.1    Mozzarelli, A.2    Meda, C.3    Maggi, A.4    Cozzini, P.5
  • 2
    • 33645106609 scopus 로고    scopus 로고
    • Mapping the energetics of water-protein and water-ligand interactions with the " natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules
    • Amadasi A., Spyrakis F., Cozzini P., Abraham D.J., Kellogg G.E., Mozzarelli A. Mapping the energetics of water-protein and water-ligand interactions with the " natural" HINT forcefield: predictive tools for characterizing the roles of water in biomolecules. Journal of Molecular Biology 2006, 358:289-309.
    • (2006) Journal of Molecular Biology , vol.358 , pp. 289-309
    • Amadasi, A.1    Spyrakis, F.2    Cozzini, P.3    Abraham, D.J.4    Kellogg, G.E.5    Mozzarelli, A.6
  • 4
    • 3242703329 scopus 로고    scopus 로고
    • Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study
    • July
    • Cozzini P., Dottorini T. Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study. European Journal of Medical Chemistry 2004, 39(July (7)):601-609.
    • (2004) European Journal of Medical Chemistry , vol.39 , Issue.7 , pp. 601-609
    • Cozzini, P.1    Dottorini, T.2
  • 5
    • 0037030649 scopus 로고    scopus 로고
    • Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1: models without explicit constrained water
    • Cozzini P., Fornabaio M., Marabotti A., Abraham D.J., Kellogg G.E., Mozzarelli A. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1: models without explicit constrained water. Journal of Medicinal Chemistry 2002, 45:2469-2483.
    • (2002) Journal of Medicinal Chemistry , vol.45 , pp. 2469-2483
    • Cozzini, P.1    Fornabaio, M.2    Marabotti, A.3    Abraham, D.J.4    Kellogg, G.E.5    Mozzarelli, A.6
  • 6
    • 58149263185 scopus 로고    scopus 로고
    • Mycotoxin detection plays " cops and robbers" : cyclodextrin chemosensors as specialized police?
    • December
    • Cozzini P., Ingletto G., Singh R., Dall'Asta C. Mycotoxin detection plays " cops and robbers" : cyclodextrin chemosensors as specialized police?. International Journal of Molecular Sciences 2008, 9(December (12)):2474-2494.
    • (2008) International Journal of Molecular Sciences , vol.9 , Issue.12 , pp. 2474-2494
    • Cozzini, P.1    Ingletto, G.2    Singh, R.3    Dall'Asta, C.4
  • 7
    • 85058651530 scopus 로고    scopus 로고
    • Scientific opinion on the risks for public health related to the presence of zearalenone in food
    • EFSA Panel on Contaminants in the Food Chain (CONTAM)
    • EFSA Panel on Contaminants in the Food Chain (CONTAM) Scientific opinion on the risks for public health related to the presence of zearalenone in food. EFSA Journal 2011, 9(6):2197.
    • (2011) EFSA Journal , vol.9 , Issue.6 , pp. 2197
  • 9
    • 0141923634 scopus 로고    scopus 로고
    • Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2: computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes
    • Fornabaio M., Cozzini P., Mozzarelli A., Abraham D.J., Kellogg G.E. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2: computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes. Journal of Medicinal Chemistry 2003, 46:4487-4500.
    • (2003) Journal of Medicinal Chemistry , vol.46 , pp. 4487-4500
    • Fornabaio, M.1    Cozzini, P.2    Mozzarelli, A.3    Abraham, D.J.4    Kellogg, G.E.5
  • 10
    • 4143081344 scopus 로고    scopus 로고
    • Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3: the free energy contribution of structural water molecules in HIV-1 protease complexes
    • Fornabaio M., Spyrakis F., Mozzarelli A., Cozzini P., Abraham D.J., Kellogg G.E. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 3: the free energy contribution of structural water molecules in HIV-1 protease complexes. Journal of Medicinal Chemistry 2004, 47:4507-4516.
    • (2004) Journal of Medicinal Chemistry , vol.47 , pp. 4507-4516
    • Fornabaio, M.1    Spyrakis, F.2    Mozzarelli, A.3    Cozzini, P.4    Abraham, D.J.5    Kellogg, G.E.6
  • 13
    • 84862639620 scopus 로고    scopus 로고
    • Estrogenic/antiestrogenic activities of a Epimedium koreanum extract and its major components: in vitro and in vivo studies
    • August
    • Kang H.K., Choi Y.H., Kwon H., Lee S.B., Kim D.H., Sung C.K., Park Y.I., Dong M.S. Estrogenic/antiestrogenic activities of a Epimedium koreanum extract and its major components: in vitro and in vivo studies. Food and Chemical Toxicology 2012, 50(August (8)):2751-2759.
    • (2012) Food and Chemical Toxicology , vol.50 , Issue.8 , pp. 2751-2759
    • Kang, H.K.1    Choi, Y.H.2    Kwon, H.3    Lee, S.B.4    Kim, D.H.5    Sung, C.K.6    Park, Y.I.7    Dong, M.S.8
  • 14
    • 0031039888 scopus 로고    scopus 로고
    • Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors alpha and beta
    • March
    • Kuiper G.G., Carlsson B., Grandien K., Enmark E., Häggblad J., Nilsson S., Gustafsson J.A. Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors alpha and beta. Endocrinology 1997, 138(March (3)):863-870.
    • (1997) Endocrinology , vol.138 , Issue.3 , pp. 863-870
    • Kuiper, G.G.1    Carlsson, B.2    Grandien, K.3    Enmark, E.4    Häggblad, J.5    Nilsson, S.6    Gustafsson, J.A.7
  • 15
    • 0033054115 scopus 로고    scopus 로고
    • The structure of the nuclear hormone receptors
    • May
    • Kumar R., Thompson E.B. The structure of the nuclear hormone receptors. Steroids 1999, 64(May (5)):310-319.
    • (1999) Steroids , vol.64 , Issue.5 , pp. 310-319
    • Kumar, R.1    Thompson, E.B.2
  • 17
    • 33750982700 scopus 로고    scopus 로고
    • Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods
    • November
    • Li H., Ung C.Y., Yap C.W., Xue Y., Li Z.R., Chen Y.Z. Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods. Journal of Molecular Graphics and Modelling 2006, 25(November (3)):313-323.
    • (2006) Journal of Molecular Graphics and Modelling , vol.25 , Issue.3 , pp. 313-323
    • Li, H.1    Ung, C.Y.2    Yap, C.W.3    Xue, Y.4    Li, Z.R.5    Chen, Y.Z.6
  • 18
    • 0031778177 scopus 로고    scopus 로고
    • Basic guide to the mechanisms of antiestrogen action
    • June
    • MacGregor J.I., Jordan V.C. Basic guide to the mechanisms of antiestrogen action. Pharmacological Review 1998, 50(June (2)):151-196.
    • (1998) Pharmacological Review , vol.50 , Issue.2 , pp. 151-196
    • MacGregor, J.I.1    Jordan, V.C.2
  • 20
    • 17144409401 scopus 로고    scopus 로고
    • Human breast milk and xenoestrogen exposure: a possible impact on human health
    • April
    • Massart F., Harrell J.C., Federico G., Saggese G. Human breast milk and xenoestrogen exposure: a possible impact on human health. Journal of Perinatology 2005, 25(April (4)):282-288.
    • (2005) Journal of Perinatology , vol.25 , Issue.4 , pp. 282-288
    • Massart, F.1    Harrell, J.C.2    Federico, G.3    Saggese, G.4
  • 21
    • 77949636033 scopus 로고    scopus 로고
    • Oestrogenic mycotoxin exposures and precocious pubertal development
    • April
    • Massart F., Saggese G. Oestrogenic mycotoxin exposures and precocious pubertal development. International Journal of Andrology 2010, 33(April (2)):369-376.
    • (2010) International Journal of Andrology , vol.33 , Issue.2 , pp. 369-376
    • Massart, F.1    Saggese, G.2
  • 22
    • 27144543670 scopus 로고    scopus 로고
    • Investigations on cellular proliferation induced by zearalenone and its derivatives in relation to the estrogenic parameters
    • December
    • Minervini F., Giannoccaro A., Cavallini A., Visconti A. Investigations on cellular proliferation induced by zearalenone and its derivatives in relation to the estrogenic parameters. Toxicology Letters 2005, 159(December (3)):272-283.
    • (2005) Toxicology Letters , vol.159 , Issue.3 , pp. 272-283
    • Minervini, F.1    Giannoccaro, A.2    Cavallini, A.3    Visconti, A.4
  • 24
    • 33645124678 scopus 로고    scopus 로고
    • Estrogenic activities of chemicals related to food contact plastics and rubbers tested by the yeast two-hybrid assay
    • April
    • Ogawa Y., Kawamura Y., Wakui C., Mutsuga M., Nishimura T., Tanamoto K. Estrogenic activities of chemicals related to food contact plastics and rubbers tested by the yeast two-hybrid assay. Food Additives and Contaminants 2006, 23(April (4)):422-430.
    • (2006) Food Additives and Contaminants , vol.23 , Issue.4 , pp. 422-430
    • Ogawa, Y.1    Kawamura, Y.2    Wakui, C.3    Mutsuga, M.4    Nishimura, T.5    Tanamoto, K.6
  • 25
    • 0031611355 scopus 로고    scopus 로고
    • Transcriptional activation by oestrogen receptors
    • Parker M.G. Transcriptional activation by oestrogen receptors. Biochemical Society Symposium 1998, 63:45-50.
    • (1998) Biochemical Society Symposium , vol.63 , pp. 45-50
    • Parker, M.G.1
  • 27
    • 77952369277 scopus 로고    scopus 로고
    • Differential requirements of Hsp90 and DNA for the formation of estrogen receptor homodimers and heterodimers
    • May
    • Powell E., Wang Y., Shapiro D.J., Xu W. Differential requirements of Hsp90 and DNA for the formation of estrogen receptor homodimers and heterodimers. Journal of Biological Chemistry 2010, 285(May (21)):16125-16134.
    • (2010) Journal of Biological Chemistry , vol.285 , Issue.21 , pp. 16125-16134
    • Powell, E.1    Wang, Y.2    Shapiro, D.J.3    Xu, W.4
  • 28
    • 0032535024 scopus 로고    scopus 로고
    • Oestrogen receptor facilitates the formation of preinitiation complex assembly: involvement of the general transcription factor TFIIB
    • December
    • Sabbah M., Kang K.I., Tora L., Redeuilh G. Oestrogen receptor facilitates the formation of preinitiation complex assembly: involvement of the general transcription factor TFIIB. Biochemical Journal 1998, 336(December (Pt 3)):639-646.
    • (1998) Biochemical Journal , vol.336 , Issue.PART 3 , pp. 639-646
    • Sabbah, M.1    Kang, K.I.2    Tora, L.3    Redeuilh, G.4
  • 30
    • 1942502336 scopus 로고    scopus 로고
    • The coactivator LXXLL nuclear receptor recognition motif
    • March
    • Savkur R.S., Burris T.P. The coactivator LXXLL nuclear receptor recognition motif. Journal of Peptide Research 2004, 63(March (3)):207-212.
    • (2004) Journal of Peptide Research , vol.63 , Issue.3 , pp. 207-212
    • Savkur, R.S.1    Burris, T.P.2
  • 31
    • 78651482291 scopus 로고    scopus 로고
    • Endocrine disrupting chemicals targeting estrogen receptor signaling: identification and mechanisms of action
    • January
    • Shanle E.K., Xu W. Endocrine disrupting chemicals targeting estrogen receptor signaling: identification and mechanisms of action. Chemical Research in Toxicology 2011, 24(January (1)):6-19.
    • (2011) Chemical Research in Toxicology , vol.24 , Issue.1 , pp. 6-19
    • Shanle, E.K.1    Xu, W.2
  • 32
    • 0034982739 scopus 로고    scopus 로고
    • Structure-activity relationships for human estrogenic activity in zearalenone mycotoxins
    • September
    • Shier W.T., Shier A.C., Xie W., Mirocha C.J. Structure-activity relationships for human estrogenic activity in zearalenone mycotoxins. Toxicon 2001, 39(September (9)):1435-1438.
    • (2001) Toxicon , vol.39 , Issue.9 , pp. 1435-1438
    • Shier, W.T.1    Shier, A.C.2    Xie, W.3    Mirocha, C.J.4
  • 33
    • 70349386285 scopus 로고    scopus 로고
    • How computational methods try to disclose the estrogen receptor secrecy-modeling the flexibility
    • Spyrakis F., Cozzini P. How computational methods try to disclose the estrogen receptor secrecy-modeling the flexibility. Current Medicinal Chemistry 2009, 16(23):2987-3027.
    • (2009) Current Medicinal Chemistry , vol.16 , Issue.23 , pp. 2987-3027
    • Spyrakis, F.1    Cozzini, P.2
  • 36
    • 70350229975 scopus 로고    scopus 로고
    • Simultaneous determination of deoxynivalenol, zearalenone, and their major masked metabolites in cereal-based food by LC-MS-MS
    • November
    • Vendl O., Berthiller F., Crews C., Krska R. Simultaneous determination of deoxynivalenol, zearalenone, and their major masked metabolites in cereal-based food by LC-MS-MS. Analytical and Bioanalytical Chemistry 2009, 395(November (5)):1347-1354.
    • (2009) Analytical and Bioanalytical Chemistry , vol.395 , Issue.5 , pp. 1347-1354
    • Vendl, O.1    Berthiller, F.2    Crews, C.3    Krska, R.4
  • 37
    • 0037077233 scopus 로고    scopus 로고
    • Interaction of transcriptional intermediary factor 2 nuclear receptor box peptides with the coactivator binding site of estrogen receptor alpha
    • June
    • Wärnmark A., Treuter E., Gustafsson J.A., Hubbard R.E., Brzozowski A.M., Pike A.C. Interaction of transcriptional intermediary factor 2 nuclear receptor box peptides with the coactivator binding site of estrogen receptor alpha. Journal of Biological Chemistry 2002, 277(June (24)):21862-21868.
    • (2002) Journal of Biological Chemistry , vol.277 , Issue.24 , pp. 21862-21868
    • Wärnmark, A.1    Treuter, E.2    Gustafsson, J.A.3    Hubbard, R.E.4    Brzozowski, A.M.5    Pike, A.C.6
  • 38
    • 33751251394 scopus 로고    scopus 로고
    • Review on the toxicity, occurrence, metabolism, detoxification, regulations and intake of zearalenone: an oestrogenic mycotoxin
    • January
    • Zinedine A., Soriano J.M., Moltó J.C., Mañes J. Review on the toxicity, occurrence, metabolism, detoxification, regulations and intake of zearalenone: an oestrogenic mycotoxin. Food and Chemical Toxicology 2007, 45(January (1)):1-18.
    • (2007) Food and Chemical Toxicology , vol.45 , Issue.1 , pp. 1-18
    • Zinedine, A.1    Soriano, J.M.2    Moltó, J.C.3    Mañes, J.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.