{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,23]],"date-time":"2026-02-23T10:59:49Z","timestamp":1771844389635,"version":"3.50.1"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"8","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,8,27]]},"DOI":"10.1021\/ci200581g","type":"journal-article","created":{"date-parts":[[2012,7,2]],"date-time":"2012-07-02T11:39:40Z","timestamp":1341229180000},"page":"2004-2012","source":"Crossref","is-referenced-by-count":49,"title":["Molecular Dynamics Approach to Probe the Allosteric Inhibition of PTP1B by Chlorogenic and Cichoric Acid"],"prefix":"10.1021","volume":"52","author":[{"given":"Sarath Kumar","family":"Baskaran","sequence":"first","affiliation":[{"name":"Centre for Biotechnology, Anna University, Chennai, India"}]},{"given":"Nabajyoti","family":"Goswami","sequence":"additional","affiliation":[{"name":"Centre for Biotechnology, Anna University, Chennai, India"}]},{"given":"Sudhagar","family":"Selvaraj","sequence":"additional","affiliation":[{"name":"Centre for Biotechnology, Anna University, Chennai, India"}]},{"given":"Velusamy Shanmuganathan","family":"Muthusamy","sequence":"additional","affiliation":[{"name":"Centre for Biotechnology, Anna University, Chennai, India"}]},{"given":"Baddireddi Subhadra","family":"Lakshmi","sequence":"additional","affiliation":[{"name":"Centre for Biotechnology, Anna University, Chennai, India"}]}],"member":"316","published-online":{"date-parts":[[2012,7,19]]},"reference":[{"issue":"1","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1016\/S0092-8674(00)81688-8","volume":"100","author":"Tony H.","year":"2000","journal-title":"Cell"},{"issue":"1","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1096\/fj.02-1212rev","volume":"18","author":"Andersen J. N.","year":"2004","journal-title":"FASEB. J."},{"issue":"1","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1517\/14728222.10.1.157","volume":"10","author":"Tautz L.","year":"2006","journal-title":"Expert. Opin. Ther. Targets."},{"issue":"19","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1013","DOI":"10.1016\/S1359-6446(02)02438-8","volume":"7","author":"Van Huijsduijnen R. H.","year":"2002","journal-title":"Drug. Discov. Today."},{"issue":"11","key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/S0968-0004(96)10059-1","volume":"21","author":"Fauman E. B.","year":"1996","journal-title":"Trends. Biochem. Sci."},{"issue":"25","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"3814","DOI":"10.1002\/anie.200461517","volume":"44","author":"Bialy L.","year":"2005","journal-title":"Angew. Chem., Int. Ed."},{"issue":"33","key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"19810","DOI":"10.1074\/jbc.271.33.19810","volume":"271","author":"Kenner K. A.","year":"1996","journal-title":"J. Biol. Chem."},{"issue":"5407","key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1544","DOI":"10.1126\/science.283.5407.1544","volume":"283","author":"Elchebly M.","year":"1999","journal-title":"Science"},{"issue":"15","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"5479","DOI":"10.1128\/MCB.20.15.5479-5489.2000","volume":"20","author":"Klaman L. D.","year":"2000","journal-title":"Mol. Cell. Biol."},{"issue":"9","key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"696","DOI":"10.1038\/nrd895","volume":"1","author":"Johnson T. O.","year":"2002","journal-title":"Nat. Rev. Drug. Discov."},{"issue":"1","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1023\/A:1006868409841","volume":"182","author":"Byon J. C. H.","year":"1998","journal-title":"Mol. Cell. Biochem."},{"issue":"7","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"749","DOI":"10.2174\/1568026033452276","volume":"3","author":"Ramachandran C.","year":"2003","journal-title":"Curr. Top. Med. Chem."},{"issue":"4","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1016\/j.beem.2007.08.004","volume":"21","author":"Koren S.","year":"2007","journal-title":"Best. Pract. Res. Clin. Endocrinol. Metab."},{"issue":"25","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"13420","DOI":"10.1073\/pnas.94.25.13420","volume":"94","author":"Puius Y. A.","year":"1997","journal-title":"Proc. Natl. Acad. Sci. USA"},{"issue":"5152","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1397","DOI":"10.1126\/science.8128219","volume":"263","author":"Barford D.","year":"1994","journal-title":"Science"},{"issue":"8","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"5258","DOI":"10.1074\/jbc.M511546200","volume":"281","author":"Montalibet J.","year":"2006","journal-title":"J. Biol. Chem."},{"issue":"5218","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1754","DOI":"10.1126\/science.7540771","volume":"268","author":"Jia Z.","year":"1995","journal-title":"Science"},{"issue":"9","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1527","DOI":"10.1107\/S0907444904015094","volume":"60","author":"Pedersen A. K.","year":"2004","journal-title":"Acta. Crystallogr. D. Biol. Crystallogr."},{"issue":"2","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1016\/S0014-5793(01)02479-6","volume":"498","author":"Kolmodin K.","year":"2001","journal-title":"FEBS. Lett."},{"issue":"3","key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"377","DOI":"10.1016\/j.bbrc.2011.06.009","volume":"410","author":"Doina P.","year":"2011","journal-title":"Biochem. Biophys. Res. Commun."},{"issue":"14","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"10300","DOI":"10.1074\/jbc.275.14.10300","volume":"275","author":"Iversen L. F.","year":"2000","journal-title":"J. Biol. Chem."},{"issue":"50","key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"47311","DOI":"10.1074\/jbc.M106568200","volume":"276","author":"Shen K.","year":"2001","journal-title":"J. Biol. Chem."},{"issue":"10","key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"3197","DOI":"10.1016\/S0968-0896(02)00176-1","volume":"10","author":"Liljebris C.","year":"2002","journal-title":"Bioorg. Med. Chem."},{"issue":"14","key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"12406","DOI":"10.1074\/jbc.M212491200","volume":"278","author":"Sun J.-P.","year":"2003","journal-title":"J. Biol. Chem."},{"issue":"44","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"12792","DOI":"10.1021\/bi035238p","volume":"42","author":"Xie L.","year":"2003","journal-title":"Biochemistry"},{"issue":"1","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1016\/j.ejphar.2003.11.070","volume":"485","author":"Cheon H. G.","year":"2004","journal-title":"Eur. J. Pharmacol."},{"issue":"10","key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2503","DOI":"10.1016\/j.bmcl.2005.03.068","volume":"15","author":"Black E.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"21","key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"6544","DOI":"10.1021\/jm0504555","volume":"48","author":"Combs A. P.","year":"2005","journal-title":"J. Med. Chem."},{"issue":"6","key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"1574","DOI":"10.1016\/j.bmcl.2005.12.051","volume":"16","author":"Klopfenstein S. R.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"7","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"2162","DOI":"10.1016\/j.bmc.2005.11.005","volume":"14","author":"Moretto A. F.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"18","key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"4941","DOI":"10.1016\/j.bmcl.2006.06.051","volume":"16","author":"Wan Z. K.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"17","key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"5833","DOI":"10.1016\/j.bmc.2006.05.032","volume":"14","author":"Yue E. W.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"issue":"13","key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"3774","DOI":"10.1021\/jm0600904","volume":"49","author":"Combs A. P.","year":"2006","journal-title":"J. Med. Chem."},{"issue":"2","key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.ddstr.2005.05.002","volume":"2","author":"Jacqueline M.","year":"2005","journal-title":"Drug. Discov. Today. Ther. Strateg."},{"issue":"3","key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1016\/j.cbpa.2009.03.021","volume":"13","author":"Vintonyak V. V.","year":"2009","journal-title":"Curr. Opin. Chem. Biol."},{"issue":"6","key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1111\/j.1463-1326.2008.01022.x","volume":"11","author":"Erbe D. V.","year":"2009","journal-title":"Diabetes. Obes. Metab."},{"issue":"2","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s10555-008-9115-1","volume":"27","author":"Stuible M.","year":"2008","journal-title":"Cancer. Metastasis. Rev."},{"issue":"8","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"730","DOI":"10.1038\/nsmb803","volume":"11","author":"Wiesmann C.","year":"2004","journal-title":"Nat. Struct. Mol. Biol."},{"issue":"3","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1161","DOI":"10.1016\/j.bbrc.2006.04.181","volume":"345","author":"Kamerlin S. C. L.","year":"2006","journal-title":"Biochem. Biophys. Res. Commun."},{"issue":"4","key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1011","DOI":"10.1016\/j.bbrc.2007.03.093","volume":"356","author":"Kamerlin S. C. L.","year":"2007","journal-title":"Biochem. Biophys. Res. Commun."},{"issue":"5","key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"675","DOI":"10.1080\/07391102.2011.10508599","volume":"28","author":"Olmez E. O.","year":"2011","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"1","key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1016\/j.cbi.2008.04.016","volume":"174","author":"Muthusamy V. S.","year":"2008","journal-title":"Chem. Biol. Interact."},{"issue":"06","key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"813","DOI":"10.1017\/S0007114510001480","volume":"104","author":"Muthusamy V. S.","year":"2010","journal-title":"Br. J. Nutr."},{"issue":"11","key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"2213","DOI":"10.1021\/jm010548w","volume":"45","author":"Doman T. N.","year":"2002","journal-title":"J. Med. Chem."},{"issue":"8","key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1835","DOI":"10.1016\/S0968-0896(03)00039-7","volume":"11","author":"Huang P.","year":"2003","journal-title":"Bioorg. Med. Chem."},{"issue":"24","key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"5521","DOI":"10.1016\/j.bmcl.2005.08.078","volume":"15","author":"Zhou M.","year":"2005","journal-title":"Bioorg. Med. Chem."},{"issue":"4","key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"962","DOI":"10.1021\/jm049798d","volume":"48","author":"Cummings M. D.","year":"2005","journal-title":"J. Med. Chem."},{"issue":"1","key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"18","DOI":"10.2174\/157340608783331515","volume":"4","author":"Goel A.","year":"2008","journal-title":"Med. Chem."},{"issue":"14","key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"5047","DOI":"10.1039\/c1ob05524k","volume":"9","author":"Dias D. M.","year":"2011","journal-title":"Org. Biomol. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1145\/1996023.1996028","volume-title":"Proceedings of the second international workshop on Emerging computational methods for the life sciences (ECMLS \u201911)","author":"Ellingson S. R.","year":"2011"},{"issue":"1","key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1007\/s10822-010-9395-8","volume":"25","author":"Lill M.","year":"2011","journal-title":"J. Comput. Aided. Mol. Des."},{"issue":"3","key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"614","DOI":"10.1016\/j.jmb.2011.06.003","volume":"411","author":"Rousaki A.","year":"2011","journal-title":"J. Mol. Biol."},{"issue":"8","key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1107\/S0907444904011679","volume":"60","author":"Schuttelkopf A. W.","year":"2004","journal-title":"Acta. Crystallogr. D. Biol. Crystallogr."},{"issue":"13","key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"Pettersen E. F.","year":"2004","journal-title":"J. Comput. Chem."},{"issue":"1","key":"ref55\/cit55","first-page":"57","volume":"17","author":"Sanner M. F.","year":"1999","journal-title":"J. Mol. Graphics. Mod."},{"issue":"1","key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6","volume":"9","author":"Goodsell D. S.","year":"1996","journal-title":"J. Mol. Recognit."},{"issue":"14","key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref58\/cit58","volume-title":"Current Protocols in Bioinformatics","author":"Eswar N.","year":"2002"},{"issue":"6","key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"1147","DOI":"10.1021\/ci900484g","volume":"50","author":"Kumar R.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1016\/S0006-3495(99)76907-9","volume":"77","author":"Peters G. H.","year":"1999","journal-title":"Biophys. J."},{"issue":"12","key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"925","DOI":"10.1007\/s10822-008-9229-0","volume":"22","author":"Bharatham K.","year":"2008","journal-title":"J. Comput. Aided. Mol. Des."},{"issue":"3","key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1007\/s12539-009-0047-4","volume":"1","author":"Wang J.-F.","year":"2009","journal-title":"Interdiscip. Sci."},{"issue":"16","key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"Van Der Spoel D.","year":"2005","journal-title":"J. Comput. Chem."},{"issue":"3","key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","volume":"4","author":"Hess B.","year":"2008","journal-title":"J. Chem. Theory. Comput."},{"key":"ref65\/cit65","unstructured":"Paul, T.Xmgrace (Grace): free WYSIWYG 2D graph plotting tool, for Unix-like operating systems.http:\/\/plasma-gate.weizmann.ac.il\/Grace\/(accessed June 2, 2012)."},{"issue":"51","key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"15266","DOI":"10.1021\/bi00255a007","volume":"33","author":"Zhang Z. Y.","year":"1994","journal-title":"Biochemistry"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci200581g","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,24]],"date-time":"2023-04-24T06:51:02Z","timestamp":1682319062000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci200581g"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,7,19]]},"references-count":66,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2012,8,27]]}},"alternative-id":["10.1021\/ci200581g"],"URL":"https:\/\/doi.org\/10.1021\/ci200581g","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,7,19]]}}}