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This study focused on the design of drug-like molecules with enhanced efficacy and minimized side effects by application of structure-based scaffold hopping and molecular hybridization strategies. Molecular docking was carried out on Glide module; Molecular dynamics simulation of 500\u00a0ns was executed employing Desmond and ADMET prediction was achieved by QikProp modules of Schr\u00f6dinger. Through molecular docking studies targeting the GSK-3\u03b2 and Tau enzymes, the compounds\n                    <jats:bold>DVK5 and DVK11<\/jats:bold>\n                    were identified as promising inhibitors, showing favorable interactions within the active sites of these proteins, with docking energies of\n                    <jats:bold>\u2212\u00a09.863 and \u2013\u00a08.994\u00a0kcal\/mol<\/jats:bold>\n                    , respectively. Molecular dynamics simulations further revealed that the\n                    <jats:bold>DVK5 and DVK11<\/jats:bold>\n                    complexes exhibited stable interactions within the active sites of GSK-3\u03b2 and Tau throughout a 500\u00a0ns simulation. Additionally, in silico ADMET analysis demonstrated that\n                    <jats:bold>DVK10<\/jats:bold>\n                    exhibited an excellent human oral absorption rate of\n                    <jats:bold>75.175%<\/jats:bold>\n                    , outperforming other compounds in the series. These findings strongly suggest the potential of\n                    <jats:bold>DVK5 and DVK11<\/jats:bold>\n                    as dual inhibitors of GSK-3\u03b2 and Tau, offering a basis for future drug development studies for the development of new lead compounds for AD treatment.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-55932-9","type":"journal-article","created":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T05:35:06Z","timestamp":1780464906000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico investigation of thiazole\u2013semicarbazide hybrids as dual GSK-3\u03b2\/Tau inhibitors for Alzheimer\u2019s disease"],"prefix":"10.1038","volume":"16","author":[{"given":"Dileep","family":"Kumar","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vinayak","family":"Walhekar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"K. 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