Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors

Mostrar otras versiones (1)

Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required in several cancer treatments. Numerous compounds with very different molecular structures have been suggested as HER2 inhibitors. Here we perform quantitative structure-activity relationship (QSAR) anal...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autor principal: Duchowicz, P.R
Otros Autores: Fioressi, S.E, Castro, E., Wróbel, K., Ibezim, N.E, Bacelo, D.E
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Wiley-Blackwell 2017
Acceso en línea:Registro en Scopus
DOI
Handle
Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
LEADER 14022caa a22013817a 4500
001 PAPER-17792
003 AR-BaUEN
005 20230518204910.0
008 190410s2017 xx ||||fo|||| 00| 0 eng|d
024 7 |2 scopus  |a 2-s2.0-85031429553 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Duchowicz, P.R. 
245 1 0 |a Conformation-Independent QSAR Study on Human Epidermal Growth Factor Receptor-2 (HER2) Inhibitors 
260 |b Wiley-Blackwell  |c 2017 
270 1 0 |m Duchowicz, P.R.; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), Diag. 113 y 64, Sucursal 4, C.C. 16, Argentina; email: pabloducho@gmail.com 
506 |2 openaire  |e Política editorial 
504 |a Arteaga, C.L., Engelman, J.A., (2014) Cancer Cell, 25, pp. 282-303 
504 |a Schlessinger, J., (2000) Cell, 103, pp. 211-225 
504 |a Engel, R.H., Kaklamani, V.G., (2007) Drugs, 67, pp. 1329-1341 
504 |a Signoretti, S., Montironi, R., Manola, J., Altimari, A., Tam, C., Bubley, G., Balk, S., Hahnfeldt, P., (2000) J. Natl. Cancer Inst., 92, pp. 1918-1925 
504 |a Steffensen, K.D., Waldstrom, M., Jeppesen, U., Jakobsen, E., Brandslund, I., Jakobsen, A., (2007) Int. J. Gynecol. Cancer, 17, pp. 798-807 
504 |a Sakai, K., Mori, S., Kawamoto, T., Taniguchi, S., Kobori, O., Morioka, Y., Kuroki, T., Kano, K., (1986) J. Natl. Cancer Inst., 77, pp. 1047-1052 
504 |a Orman, J.S., Perry, C.M., (2007) Drugs, 67, pp. 2781-2789 
504 |a Liang, K., Esteva, F.J., Albarracin, C., Stemke-Hale, K., Lu, Y., Bianchini, G., Yang, C.Y., Mills, G.B., (2010) Cancer Cell, 18, pp. 423-435 
504 |a Curran, M.P., (2010) Drugs, 70, pp. 1411-1422 
504 |a Kroep, J.R., Linn, S.C., Boven, E., Bloemendal, H.J., Baas, J., Mandjes, I.A., van den Bosch, J., Vermeulen, G.J., (2010) Neth. J. Med., 68, pp. 371-376 
504 |a Gazit, A., Osherov, N., Posner, I., Yaish, P., Poradosu, E., Gilon, C., Levitzki, A., (1991) J. Med. Chem., 34, pp. 1896-1907 
504 |a Gazit, A., Osherov, N., Posner, I., Bar-Sinai, A., Gilon, C., Levitzki, A., (1993) J. Med. Chem., 36, pp. 3556-3564 
504 |a Levitzki, A., Gazit, A., (1995) Science, 267, pp. 1782-1788 
504 |a Yarden, Y., (2001) Eur. J. Cancer, 37, pp. 3-8 
504 |a Ferguson, K.M., Berger, M.B., Mendrola, J.M., Cho, H.S., Leahy, D.J., Lemmon, M.A., (2003) Molecular Cell, 11, pp. 507-517 
504 |a Fink, B.E., Vite, G.D., Mastalerz, H., Kado, J.F., Kim, S.H., Leavitt, K.J., Du, K., Tokarski, J., (2005) Bioorg. Med. Chem. Lett., 15, pp. 4774-4779 
504 |a Llauger, L., He, H., Kim, J., Aguirre, J., Rosen, N., Peters, U., Davies, P., Chiosis, G., (2005) J. Med. Chem., 48, pp. 2892-2905 
504 |a He, H., Zatorska, D., Kim, J., Aguirre, J., Llauger, L., She, Y., Wu, N., Chiosis, G., (2006) J. Med. Chem., 49, pp. 381-390 
504 |a Mastalerz, H., Chang, M., Chen, P., Dextraze, P., Fink, B.E., Gavai, A., Goyal, B., Zhang, G., (2007) Bioorg. Med. Chem. Lett., 17, pp. 2036-2042 
504 |a Mastalerz, H., Chang, M., Gavai, A., Johnson, W., Langley, D., Lee, F.Y., Marathe, P., Zhang, G., (2007) Bioorg. Med. Chem. Lett., 17, pp. 2828-2833 
504 |a Mastalerz, H., Chang, M., Chen, P., Fink, B.E., Gavai, A., Han, W.C., Johnson, W., Zhang, G., (2007) Bioorg. Med. Chem. Lett., 17, pp. 4947-4954 
504 |a Cheng, Z.Y., Li, W.J., He, F., Zhou, J.M., Zhu, X.F., (2007) Bioorg. Med. Chem., 15, pp. 1533-1538 
504 |a Lippa, B., Kauffman, G.S., Arcari, J., Kwan, T., Chen, J., Hungerford, W., Bhattacharya, S., Pustilnik, L., (2007) Bioorg. Med. Chem. Lett., 7, pp. 3081-3086 
504 |a Hughes, T.V., Xu, G., Wetter, S.K., Connolly, P.J., Emanuel, S.L., Karnachi, P., Pollack, S.R., Greenberger, L.M., (2008) Bioorg. Med. Chem. Lett., 18, pp. 4896-4899 
504 |a Xu, G., Abad, M.C., Connoll, P.J., Neeper, M.P., Struble, G.T., Springer, B.A., Emanuel, S.L., Moreno-Mazza, S., (2008) Bioorg. Med. Chem. Lett., 18, pp. 4615-4619 
504 |a Xu, G., Searle, L.L., Hughes, T.V., Beck, A.K., Connolly, P.J., Abad, M.C., Neeper, M.P., Gruninger, R.H., (2008) Bioorg. Med. Chem. Lett., 18, pp. 3495-3499 
504 |a Cai, X., Zhai, H.X., Wang, J., Forrester, J., Qu, H., Yin, L., Lai, C.J., Qian, C., (2010) J. Med. Chem., 53, pp. 2000-2009 
504 |a Li, H.Q., Yan, T., Yang, Y., Shi, L., Zhou, C.F., Zhu, H.L., (2010) Bioorg. Med. Chem., 18, pp. 305-313 
504 |a Fidanze, S.D., Erickson, S.A., Wang, G.T., Mantei, R., Clark, R.F., Sorensen, B.K., Bamaung, N.Y., Hubbard, R.D., (2010) Bioorg. Med. Chem. Lett., 20, pp. 2452-2455 
504 |a Lv, P.C., Zhou, C.F., Chen, J., Liu, P.G., Wang, K.R., Mao, W.J., Li, H.Q., Zhu, H.L., (2010) Bioorg. Med. Chem., 18, pp. 314-319 
504 |a Fink, B.E., Norris, D., Mastalerz, H., Chen, P., Goyal, B., Zhao, Y., Kim, S., Gavai, A., (2011) Bioorg. Med. Chem. Lett., 21, pp. 781-785 
504 |a Dearden, J.C., (2016) Inter. J. Quantitative Structure-Property Relationships, 1, pp. 1-44 
504 |a Roy, K., Kar, S., Das, R.N., (2015) A Primer on QSAR/QSPR Modeling: Fundamental Concepts, , Springer, New York 
504 |a Roy, K., Kar, S., Das, R.N., (2015) Understanding the basics of QSAR for applications in pharmaceutical sciences and risk assessment, , Academic Press, USA 
504 |a Zhu, L.L., Hou, T.J., Chen, L.R., Xu, X.J., (2001) J. Chem. Inf. Comp. Sci., 41, pp. 1032-1040 
504 |a Kamath, S., Buolamwini, J.K., (2003) J. Med. Chem., 46, pp. 4657-4668 
504 |a Awale, M., Mohan, C.G., (2008) J. Mol. Graph. Model., 267, pp. 1169-1178 
504 |a Chen, C.Y., Chen, C.Y., (2010) J. Mol. Graph. Model., 291, pp. 21-31 
504 |a Sun, M.F., Yang, S.C., Chang, K.W., Tsai, T.Y., Chen, H.Y., Tsai, F.J., Lin, J.G., Chen, C.Y., (2011) Molecular Simulation, 37, pp. 884-892 
504 |a Yang, S.C., Chang, S.S., Chen, C.Y., (2011) , PLoS One, 6, p. 28793. , pe 
504 |a Mirzaie, S., Monajjemi, M., Hakhamaneshi, M.S., Fathi, F., Jamalan, M., (2013) EXCLI J., 12, p. 130 
504 |a Zalloum, H., Tayyem, R., Bustanji, Y., Zihlif, M., Mohammad, M., Rjai, T.A., Mubarak, M.S., (2015) J. Mol. Graph. Model., 61, pp. 61-84 
504 |a Duchowicz, P.R., Comelli, N.C., Ortiz, E.V., Castro, E.A., (2012) Curr. Drug. Saf., 7, pp. 282-288 
504 |a Talevi, A., Bellera, C.L., Ianni, M.D., Duchowicz, P.R., Bruno-Blanch, L.E., Castro, E.A., (2012) Curr. Comput. Aided Drug. Des., 8, pp. 172-181 
504 |a Yap, C.W., (2011) J. Comput. Chem., 32, pp. 1466-1474 
504 |a (2016) PaDEL, , Accessed 2 May 
504 |a US EPA 2016 Estimation Programs Interface Suite™ for Microsoft® Windows, v 411 United States Environmental Protection Agency, , Washington, DC, USA 
504 |a Hong, H., Xie, Q., Ge, W., Qian, F., Fang, F., Shi, L., Su, Z., Tong, W., (2008) J. Chem. Info. Mod., 48, pp. 1337-1344 
504 |a (2016) Coral, , http//wwwinsilicoeu/coral, Accessed 2 May 
504 |a Toropov, A.A., Toropova, A.P., Benfenati, E., Gini, G., (2013) Curr Comput Aided Drug Des., 9, pp. 226-232 
504 |a (2017) Dassault Systèmes BIOVIA, Discovery Studio Modeling Environment, , Release, San Diego, Dassault Systèmes, 2016 
504 |a Toropova, A.P., Toropov, A.A., Martyanov, S.E., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J., (2012) Chemometr. Intell. Lab. Syst., 110, pp. 177-181 
504 |a Rojas, C., Duchowicz, P.R., Tripaldi, P., Diez, R.P., (2015) Chemometr. Intell. Lab. Syst., 140, pp. 126-132 
504 |a Rojas, C., Duchowicz, P.R., Tripaldi, P., Diez, R.P., (2015) J. Chromatography A, 1422, pp. 277-288 
504 |a Rojas, C., Tripaldi, P., Duchowicz, P.R., (2016) Int. J. Quant. Struct. Prop. Relationsh., 1, pp. 76-90 
504 |a Duchowicz, P.R., Castro, E.A., Fernández, F.M., (2006) MATCH Commun. Math. Comput. Chem., 55, pp. 179-719 
504 |a Duchowicz, P.R., Castro, E.A., Fernández, F.M., González, M., (2005) Chem. Phys. Lett., 412, pp. 376-380 
504 |a Duchowicz, P.R., Talevi, A., Bruno-Blanch, L.E., Castro, E.A., (2008) Bioorg. Med. Chem. Lett., 16, pp. 7944-7955 
504 |a Goodarzi, M., Duchowicz, P.R., Wu, C.H., Fernández, F.M., Castro, E.A., (2009) J. Chem. Inf. Model., 49, pp. 1475-1485 
504 |a Pomilio, A.B., Giraudo, M.A., Duchowicz, P.R., Castro, E.A., (2010) Food Chem., 123, pp. 917-927 
504 |a Talevi, A., Goodarzi, M., Ortiz, E.V., Duchowicz, P.R., Bellera, C.L., Pesce, G., Castro, E.A., Bruno-Blanch, L.E., (2011) Eur. J. Med. Chem., 46, pp. 218-228 
504 |a Pasquale, G., Romanelli, G.P., Autino, J.C., García, J., Ortiz, E.V., Duchowicz, P.R., (2012) J. Agric. Food Chem., 60, pp. 692-697 
504 |a (2016) Matlab 70, , http://wwwmathworkscom, 29 July, Available online (accessed on 29 July) 
504 |a Golbraikh, A., Tropsha, A., (2002) J. Mol. Graphics Model., 20, pp. 269-276 
504 |a Wold, S., Eriksson, L., (1995) Statistical validation of QSAR results, Chemometrics Methods in Molecular Design, pp. 309-318. , (Eds., vdW H, VCH, Weinheim, p 
504 |a Roy, K., Das, R.N., Ambure, P., Aher, R.B., (2016) Chemometr. Intell. Lab. Syst., 152, pp. 18-33 
504 |a Roy, K., Ambure, P., Aher, R.B., (2017) Chemometr. Intell. Lab. Syst., 162, pp. 44-54 
504 |a XternalValidationPlus v.1.2, , http://dtclab.webs.com/software-tools, accessed on 15 February 2017) 
504 |a http://dtclab.webs.com/software-tools, Bias-Variance Estimator. Available online,, accessed on 15 February 2017); Gramatica, P., (2007) QSAR Comb. Sci., 26, pp. 694-701 
504 |a Gadaleta, D., Mangiatordi, G.F., Catto, M., Carotti, A., Nicolotti, O., (2016) Inter. J. Quantitative Structure-Property Relationships, 1, pp. 45-63 
504 |a Eriksson, L., Jaworska, J., Worth, A.P., Cronin, M.T., McDowell, R.M., Gramatica, P., (2003) Environ. Health Perspect., 111, pp. 1361-1375 
504 |a Roy, K., Kar, S., Ambure, P., (2015) Chemometr. Intell. Lab. Syst., 145, pp. 22-29 
504 |a http://dtclab.webs.com/software-tools, Applicability domain 1.0. Available online,, accessed on 15 February 2017); Verma, R.P., Hansch, C., (2005) Bioorg. Med. Chem., 13, pp. 4597-4621 
504 |a Roy, K., (2007) Expert Opinion on Drug Discovery, 2, pp. 1567-1577 
504 |a Singh, H., Kumar, R., Singh, S., Chaudhary, K., Gautam, A., Raghava, G.P., (2016) BMC Cancer, 16, p. 1 
504 |a Mercader, A.G., Duchowicz, P.R., Fernández, F.M., Castro, E.A., (2011) J. Chem. Inf. Model., 51, pp. 1575-1581 
520 3 |a Inhibition of HER2 (human epidermal growth factor receptor 2) expression and function is required in several cancer treatments. Numerous compounds with very different molecular structures have been suggested as HER2 inhibitors. Here we perform quantitative structure-activity relationship (QSAR) analysis on 444 of such compounds to investigate the molecular properties that may influence its efficiency. Models based on 1D and 2D flexible molecular descriptors are proposed to develop simple models based solely on constitutional and topological molecular features. A large number of non-conformational descriptors (17974) was used to thoroughly explore the structural characteristics that influence the HER2 inhibitory activity. Three different approaches were explored using: 1) Molecular Descriptors, 2) Flexible Molecular Descriptors, and 3) Hybrid Descriptors. A QSAR model for HER2 inhibitors was successfully developed. Some properties such as electronegativity, aromatic character, and the presence of amino groups appear as molecular characteristics that may have influence in the HER2 inhibitory activity. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim  |l eng 
536 |a Detalles de la financiación: National Council for Scientific Research 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PIP11220130100311 
536 |a Detalles de la financiación: Ministerio de Ciencia, Tecnología e Innovación Productiva 
536 |a Detalles de la financiación: We are grateful for financial support provided by the National Research Council of Argentina (CONICET) project PIP11220130100311 and to the Ministerio de Ciencia, Tecnolo-gía e Innovación Productiva for access to electronic library facilities. EAC, DEB, SEF and PRD are members of the scientific researcher career of CONICET. 
593 |a Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (CCT La Plata-CONICET, UNLP), Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata, 1900, Argentina 
593 |a Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, CP 1426, Argentina 
593 |a Medical University of Lodz, Kosciuszki 4, Lodz, 90-419, Poland 
593 |a Department of Computer Education, University of Nigeria, Nsukka, Nigeria 
690 1 0 |a CANCER 
690 1 0 |a HER2 
690 1 0 |a QSAR 
690 1 0 |a TYROSINE KINASE PROTEIN 
700 1 |a Fioressi, S.E. 
700 1 |a Castro, E. 
700 1 |a Wróbel, K. 
700 1 |a Ibezim, N.E. 
700 1 |a Bacelo, D.E. 
773 0 |d Wiley-Blackwell, 2017  |g v. 2  |h pp. 3725-3731  |k n. 13  |p ChemistrySelect  |x 23656549  |t ChemistrySelect 
856 4 1 |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-85031429553&doi=10.1002%2fslct.201700436&partnerID=40&md5=e5a4871445256f2234a9624e82f2c106  |y Registro en Scopus 
856 4 0 |u https://doi.org/10.1002/slct.201700436  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_23656549_v2_n13_p3725_Duchowicz  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_23656549_v2_n13_p3725_Duchowicz  |y Registro en la Biblioteca Digital 
961 |a paper_23656549_v2_n13_p3725_Duchowicz  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 
999 |c 78745 

Ejemplares similares