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Consistent with its critical roles in normal cells, abnormalities in GSK\u20103\n                      <jats:italic>\u03b2<\/jats:italic>\n                      activity have been implicated in diabetes, heart disease, Parkinson disease, and Alzheimer's disease. In this study, a series of new scaffolds of small molecule inhibitors of GSK\u20103\n                      <jats:italic>\u03b2<\/jats:italic>\n                      were identified by virtual screening and bioassay. Candidates that adhere to drug\u2010like criteria from a virtual library of compounds were tested using computational docking studies. Twenty selected compounds were tested, which led to the discovery of two hits. Compound\n                      <jats:bold>14<\/jats:bold>\n                      (IC\n                      <jats:sub>50<\/jats:sub>\n                      \u2009=\u20098.48\u2009\u00b5M) and compound\n                      <jats:bold>19<\/jats:bold>\n                      (IC\n                      <jats:sub>50<\/jats:sub>\n                      \u2009=\u20092.19\u2009\u00b5M) were identified with high affinity. Molecular dynamics (MD) simulations, in conjunction with molecular mechanics\/Poisson\u2010Boltzmann surface area binding free\u2010energy analysis, were employed to gain insight into the binding modes and energetics of GSK\u20103\n                      <jats:italic>\u03b2<\/jats:italic>\n                      inhibitors. The detailed analysis of molecular dynamics results shows that Ile62, Val70, Tyr134, and Leu188 in GSK\u20103\n                      <jats:italic>\u03b2<\/jats:italic>\n                      are key residues responsible to the binding of compound\n                      <jats:bold>14<\/jats:bold>\n                      and compound\n                      <jats:bold>19<\/jats:bold>\n                      . Importantly, our results also validated this combined virtual screening and biophysical technique approach to discovery kinase inhibitors, which may be applied for future inhibitor discovery work for GSK\u20103\n                      <jats:italic>\u03b2<\/jats:italic>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1002\/jcb.26522","type":"journal-article","created":{"date-parts":[[2017,11,16]],"date-time":"2017-11-16T07:26:47Z","timestamp":1510817207000},"page":"3510-3518","source":"Crossref","is-referenced-by-count":6,"title":["Biological evaluation and energetic analyses of novel GSK\u20103\n                    <i>\u03b2<\/i>\n                    inhibitors"],"prefix":"10.1002","volume":"119","author":[{"given":"Denan","family":"Zhang","sequence":"first","affiliation":[{"name":"Department of Pharmacogenomics College of Bioinformatics Science and Technology Harbin Medical University Harbin P. R. 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