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Eleven thiazolo[3,2-\n                      <jats:italic>a<\/jats:italic>\n                      ]pyrimidinethiones were evaluated as ligands for two sites in Eg5: this canonical pocket and an alternative region near loop 8. All derivatives showed favorable docking poses at both sites, with average energies of -7.95 and -7.79\u00a0kcal.mol\n                      <jats:sup>\u22121<\/jats:sup>\n                      for the loop 5 and loop 8 sites, respectively, whereas monastrol favored loop 5 by 1.6\u00a0kcal.mol\n                      <jats:sup>\u22121<\/jats:sup>\n                      . Compounds\n                      <jats:bold>1a<\/jats:bold>\n                      and\n                      <jats:bold>2d<\/jats:bold>\n                      remained associated with both sites during 500\u00a0ns simulations, with ligand root-mean-square deviations between 1.00 and 1.53\u00a0\u00c5. MM-PBSA estimates ranged from -26.02 to -22.92\u00a0kcal.mol\n                      <jats:sup>\u22121<\/jats:sup>\n                      , compared with -22.14\u00a0kcal.mol\n                      <jats:sup>\u22121<\/jats:sup>\n                      for monastrol. RMSF calculations revealed site- and ligand-dependent redistribution of mobility in loop 5, loop 8, Switch I, Switch II, the microtubule-binding site, the cover-neck bundle, and the neck linker. These results indicate that this scaffold is promising for the exploration of alternative allosteric sites in Eg5, although experimental confirmation is required.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Method<\/jats:title>\n                    <jats:p>The Switch II segment was reconstructed with SWISS-MODEL and evaluated with PDBsum. The structures were prepared with PDB2PQR, AutoDockTools, and Open Babel. Redocking compared AutoDock Vina, QuickVina 2, and QuickVina-W, and QuickVina-W with exhaustiveness 32 was selected. Six systems were simulated for 500\u00a0ns in GROMACS using the OPLS-AA\/L force field, TIP3P water, and ligand parameters obtained with ACPYPE. Visual Molecular Dynamics was used for trajectory measurements, Discovery Studio Visualizer for interaction analysis, and g_mmpbsa for binding-energy estimation and per-residue decomposition.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s00894-026-06958-3","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T06:11:27Z","timestamp":1789452687000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular docking and molecular dynamics investigation of novels thiazolopyrimidines binding to canonical and alternative allosteric sites of kinesin Eg5"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-6499-1306","authenticated-orcid":false,"given":"Vin\u00edcius S.","family":"Cunha","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arlan S.","family":"Gon\u00e7alves","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reginaldo B.","family":"dos Santos","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ricardo M.","family":"Kuster","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"key":"6958_CR1","doi-asserted-by":"publisher","first-page":"209","DOI":"10.3322\/caac.21660","volume":"71","author":"H Sung","year":"2021","unstructured":"Sung H, Ferlay J, Siegel RL et al (2021) Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. 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