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A search of the small\u2010molecules database of the <jats:italic>National Cancer Institute<\/jats:italic> (<jats:italic>NCI<\/jats:italic>), using the UNITY software, led to the identification of several compounds with similar pharmacophores as fructose\u20101,6\u2010bisphosphate (FBP), the natural allosteric activator of the human kinases. The compounds were subsequently docked into the FBP binding site using the programs FlexX and GOLD, and their interactions with the protein were analyzed with the energy\u2010scoring function of HINT. Seven promising candidates, compounds <jats:bold>1<\/jats:bold>\u2013<jats:bold>7<\/jats:bold>, were obtained from the <jats:italic>NCI<\/jats:italic>, and subjected to kinetics analysis, which revealed both activators and inhibitors of the R\u2010isozyme of PK (R\u2010PK). The allosteric effectors discovered in this study could prove to be lead compounds for developing medications for the treatment of hemolytic anemia, sickle\u2010cell anemia, hypoxia\u2010related diseases, and other disorders arising from erythrocyte PK malfunction.<\/jats:p>","DOI":"10.1002\/cbdv.200790213","type":"journal-article","created":{"date-parts":[[2007,11,16]],"date-time":"2007-11-16T14:29:41Z","timestamp":1195223381000},"page":"2603-2617","source":"Crossref","is-referenced-by-count":3,"title":["Identification of Novel Allosteric Regulators of Human\u2010Erythrocyte Pyruvate Kinase"],"prefix":"10.1002","volume":"4","author":[{"given":"Shilpa\u2005S.","family":"Kharalkar","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gajanan\u2005S.","family":"Joshi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Faik\u2005N.","family":"Musayev","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Micaela","family":"Fornabaio","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Donald\u2005J.","family":"Abraham","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin\u2005K.","family":"Safo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2007,11,16]]},"reference":[{"key":"e_1_2_1_1_2","unstructured":"D.\u2005E. 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