{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,7]],"date-time":"2025-11-07T19:02:13Z","timestamp":1762542133518},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"46","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2012,11,26]]},"DOI":"10.1021\/jp3079748","type":"journal-article","created":{"date-parts":[[2012,11,2]],"date-time":"2012-11-02T02:38:41Z","timestamp":1351823921000},"page":"13644-13654","source":"Crossref","is-referenced-by-count":32,"title":["Chemically Modified Tetracyclines as Inhibitors of MMP-2 Matrix Metalloproteinase: A Molecular and Structural Study"],"prefix":"10.1021","volume":"116","author":[{"given":"Bruna L.","family":"Marcial","sequence":"first","affiliation":[{"name":"REQUIMTE, Departamento\rde Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007, Porto,\rPortugal"},{"name":"N\u00facleo\rde Estudos em\rQu\u00edmica Computacional (NEQC), Departamento de Qu\u00edmica\r\u2212 ICE, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-330, Brazil"}]},{"given":"Sergio F.","family":"Sousa","sequence":"additional","affiliation":[{"name":"REQUIMTE, Departamento\rde Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007, Porto,\rPortugal"}]},{"given":"Ingrid L.","family":"Barbosa","sequence":"additional","affiliation":[{"name":"N\u00facleo\rde Estudos em\rQu\u00edmica Computacional (NEQC), Departamento de Qu\u00edmica\r\u2212 ICE, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-330, Brazil"}]},{"given":"Helio F.","family":"Dos Santos","sequence":"additional","affiliation":[{"name":"N\u00facleo\rde Estudos em\rQu\u00edmica Computacional (NEQC), Departamento de Qu\u00edmica\r\u2212 ICE, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-330, Brazil"}]},{"given":"Maria J.","family":"Ramos","sequence":"additional","affiliation":[{"name":"REQUIMTE, Departamento\rde Qu\u00edmica\re Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre, s\/n, 4169-007, Porto,\rPortugal"}]}],"member":"316","published-online":{"date-parts":[[2012,11,9]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"3751","DOI":"10.2174\/092986710793213724","volume":"17","author":"Zitka O.","year":"2010","journal-title":"Curr. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1388","DOI":"10.2174\/092986708784567680","volume":"15","author":"Tu G. G.","year":"2008","journal-title":"Curr. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.drup.2004.04.002","volume":"7","author":"Acharya M. R.","year":"2004","journal-title":"Drug Resist. Updates"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","unstructured":"Nelson, M.; Hillen, W.; Greenwald, R. A.Tetracyclines in Biology, Chemistry and Medicine;Birkh\u00e4user:Boston, MA, 2001; p336.","DOI":"10.1007\/978-3-0348-8306-1"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/j.phrs.2010.10.008","volume":"63","author":"Richards C.","year":"2011","journal-title":"Pharmacol. Res."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1016\/j.phrs.2010.10.004","volume":"63","author":"Griffin M. O.","year":"2011","journal-title":"Pharmacol. Res."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1023\/A:1006588708131","volume":"16","author":"Seftor R. E. B.","year":"1998","journal-title":"Clin. Exp. Metastasis"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1007\/s10637-006-9031-6","volume":"25","author":"Chu Q. S. C.","year":"2007","journal-title":"Invest. New Drugs"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.phrs.2010.10.001","volume":"63","author":"Greenwald R. A.","year":"2011","journal-title":"Pharmacol. Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"237","DOI":"10.2174\/0929867013373624","volume":"8","author":"Greenwald R. A.","year":"2001","journal-title":"Curr. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1007\/s00214-010-0881-9","volume":"128","author":"Marcial B. L.","year":"2011","journal-title":"Theor. Chem. Acc."},{"key":"ref12\/cit12","first-page":"575","volume":"72","author":"Dhanaraj V.","year":"1999","journal-title":"Croat. Chem. Acta"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C. T.","year":"1988","journal-title":"Phys. Rev. B"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke A. D.","year":"1988","journal-title":"Phys. Rev. A"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1002\/jcc.1058","volume":"22","author":"Rassolov V. A.","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"7764","DOI":"10.1063\/1.477422","volume":"109","author":"Curtiss L. A.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref17\/cit17","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G; Barone, V.; Mennucci, B.; Petersson, G. A.;Gaussian 09;Gaussian, Inc.:Wallingford, CT, 2009."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"Morris G. M.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1208","DOI":"10.1002\/qua.22738","volume":"111","author":"Cerqueira N. M. F. S. A.","year":"2011","journal-title":"Int. J. Quantum Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1002\/prot.340230104","volume":"23","author":"Stote R. H.","year":"1995","journal-title":"Proteins: Struct., Funct., Genet."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S0022-2836(02)00262-0","volume":"319","author":"Rowsell S.","year":"2002","journal-title":"J. Mol. Biol."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2523","DOI":"10.1021\/cr00023a010","volume":"93","author":"Aqvist J.","year":"1993","journal-title":"Chem. Rev."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"2860","DOI":"10.1021\/ja00164a003","volume":"112","author":"Aqvist J.","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1016\/0022-2836(92)90572-2","volume":"224","author":"Aqvist J.","year":"1992","journal-title":"J. Mol. Biol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"536","DOI":"10.1002\/prot.22466","volume":"77","author":"Kilshtain A. V.","year":"2009","journal-title":"Proteins: Struct., Funct., Bioinf."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"8945","DOI":"10.1021\/bi0300332","volume":"42","author":"Oelschlaeger P.","year":"2003","journal-title":"Biochemistry"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"687","DOI":"10.1016\/j.jmb.2006.10.095","volume":"366","author":"Oelschlaeger P.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"5304","DOI":"10.1021\/jp0044476","volume":"105","author":"Hou T. J.","year":"2001","journal-title":"J. Phys. Chem. B"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1016\/j.jmgm.2003.11.002","volume":"22","author":"Hu X.","year":"2004","journal-title":"J. Mol. Graphics Modell."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"4180","DOI":"10.1021\/jm000040d","volume":"43","author":"Donini O. A. T.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"5527","DOI":"10.1021\/jp015516z","volume":"106","author":"Hou T. J.","year":"2002","journal-title":"J. Phys. Chem. B"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1007\/s00894-004-0181-1","volume":"10","author":"Zhang W.","year":"2004","journal-title":"J. Mol. Model."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"8021","DOI":"10.1021\/j100384a009","volume":"94","author":"Aqvist J.","year":"1990","journal-title":"J. Phys. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1007\/BF01114537","volume":"77","author":"Andrae D.","year":"1990","journal-title":"Theor. Chim. Acta"},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"4260","DOI":"10.1016\/j.bmc.2006.01.056","volume":"14","author":"Tuccinardi T.","year":"2006","journal-title":"Bioorg. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2629","DOI":"10.1021\/cr00040a002","volume":"95","author":"Zimmer M.","year":"1995","journal-title":"Chem. Rev."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1007\/s00214-006-0170-9","volume":"117","author":"Sousa S. F.","year":"2007","journal-title":"Theor. Chem. Acc."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"8943","DOI":"10.1021\/bi700541p","volume":"46","author":"Diaz N.","year":"2007","journal-title":"Biochemistry"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1002\/jcc.540161106","volume":"16","author":"Cieplak P.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"Bayly C. I.","year":"1993","journal-title":"J. Phys. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"Weiner S. J.","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"Wang J. M.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1002\/jcc.20145","volume":"26","author":"Wang J. M.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"13166","DOI":"10.1021\/jp060163v","volume":"110","author":"Yang L. J.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"Wang J.","year":"2006","journal-title":"J. Mol. Graphics Modell."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert J. P.","year":"1977","journal-title":"J. Comput. Phys."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"767","DOI":"10.2174\/092986710790514453","volume":"17","author":"Steinbrecher T.","year":"2010","journal-title":"Curr. Med. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"985","DOI":"10.1002\/jcc.20025","volume":"25","author":"Blondel A.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman P. A.","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"4040","DOI":"10.1021\/jm049081q","volume":"48","author":"Kuhn B.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1016\/S0006-3495(04)74084-9","volume":"86","author":"Swanson J. M. J.","year":"2004","journal-title":"Biophys. J."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"271","DOI":"10.2174\/0929867013373516","volume":"8","author":"Lokeshwar B. L.","year":"2001","journal-title":"Curr. Med. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1080\/00268979300102371","volume":"80","author":"Simonson T.","year":"1993","journal-title":"Mol. Phys."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"214108","DOI":"10.1063\/1.2799191","volume":"127","author":"Steinbrecher T.","year":"2007","journal-title":"J. Chem. Phys."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"2525","DOI":"10.1021\/jp910958u","volume":"114","author":"Perez M. A. S.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"13743","DOI":"10.1021\/jp0364506","volume":"107","author":"Othersen O. G.","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1021\/js970275l","volume":"87","author":"Dos Santos H. F.","year":"1998","journal-title":"J. Pharm. Sci."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1021\/js980181r","volume":"88","author":"Duarte H. A.","year":"1999","journal-title":"J. Pharm. Sci."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1002\/jcc.21040","volume":"30","author":"Aleksandrov A.","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"305","DOI":"10.1016\/S0166-1280(03)00126-X","volume":"626","author":"Dos Santos H. F.","year":"2003","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"305","DOI":"10.2174\/0929867013373598","volume":"8","author":"Ryan M. E.","year":"2001","journal-title":"Curr. Med. Chem."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1016\/j.jmb.2007.05.068","volume":"371","author":"Tochowicz A.","year":"2007","journal-title":"J. Mol. Biol."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","unstructured":"Clendeninn, N. J.; Appelt, K.Matrix Metalloproteinase inhibitors in Cancer Therapy;Humana Press:Totowa, NJ, 2001; p262.","DOI":"10.1007\/978-1-59259-011-7"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1349","DOI":"10.1039\/DT9840001349","author":"Addison A. W.","year":"1984","journal-title":"J. Chem. Soc., Dalton Trans."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"1063","DOI":"10.1016\/j.jmb.2004.06.039","volume":"341","author":"Morales R.","year":"2004","journal-title":"J. Mol. Biol."}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp3079748","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T18:37:42Z","timestamp":1681583862000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp3079748"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,11,9]]},"references-count":65,"journal-issue":{"issue":"46","published-print":{"date-parts":[[2012,11,26]]}},"alternative-id":["10.1021\/jp3079748"],"URL":"https:\/\/doi.org\/10.1021\/jp3079748","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,11,9]]}}}