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To investigate the underexplored combination of benzyl groups at the N7 position and a piperazine\u2010linked arylthiazole moiety at the C8 position of the xanthine scaffold, 15 novel compounds (\n                    <jats:bold>6a\u20136o<\/jats:bold>\n                    ) were synthesised. The synthetic route involved bromination at the C8 position of theophylline, introduction of benzyl groups at the N7 position, replacement of the bromine atom at the C8 position with piperazine, and subsequent cyclocondensation with phenacyl thiocyanate derivatives. All final compounds were characterised by\n                    <jats:sup>1<\/jats:sup>\n                    H and\n                    <jats:sup>13<\/jats:sup>\n                    C NMR spectroscopy, high\u2010resolution accurate\u2010mass mass spectrometry, and analytical HPLC. All derivatives inhibited DPP IV in the low\u2010nanomolar range, with compounds\n                    <jats:bold>6c<\/jats:bold>\n                    and\n                    <jats:bold>6b<\/jats:bold>\n                    showing the highest activities, with IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 3.95\u2009\u00b1\u20090.53 and 4.04\u2009\u00b1\u20090.65\u2009nM, respectively. NIH3T3 cytotoxicity IC\n                    <jats:sub>50<\/jats:sub>\n                    values ranged from 28.52 to 397.63\u2009\u00b5M, indicating substantial preliminary concentration margins relative to DPP IV inhibition. Molecular docking, 100\u2009ns molecular dynamics simulations, interaction\u2010fingerprint analyses and trajectory\u2010based MM\/PBSA calculations supported persistent interactions with key DPP IV active\u2010site residues. These results identify the synthesised derivatives, particularly\n                    <jats:bold>6b<\/jats:bold>\n                    and\n                    <jats:bold>6c<\/jats:bold>\n                    , as promising lead structures for further optimisation.\n                  <\/jats:p>","DOI":"10.1002\/ardp.70362","type":"journal-article","created":{"date-parts":[[2026,10,15]],"date-time":"2026-10-15T05:07:54Z","timestamp":1792040874000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis of Some New Xanthine Derivatives and Evaluation of DPP IV Inhibitory Activities"],"prefix":"10.1002","volume":"359","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7391-6157","authenticated-orcid":false,"given":"Erol","family":"Akg\u00fcn","sequence":"first","affiliation":[{"name":"Institute of Graduate Education, Pharmaceutical Chemistry Anadolu University Eski\u015fehir Turkey"},{"name":"Faculty of Pharmacy, Department of Pharmaceutical Chemistry Marmara University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0957-6044","authenticated-orcid":false,"given":"Leyla","family":"Yurtta\u015f","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Department of Pharmaceutical Chemistry Anadolu University Eski\u015fehir Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1896-2729","authenticated-orcid":false,"given":"Sevde Nur Biltekin","family":"Kaleli","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Department of Pharmaceutical Microbiology Istanbul Medipol University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0499-436X","authenticated-orcid":false,"given":"Derya","family":"Osmaniye","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Department of Pharmaceutical Chemistry Anadolu University Eski\u015fehir Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bark\u0131n","family":"Berk","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Department of Pharmaceutical Chemistry Istanbul Okan University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u015eeref","family":"Demirayak","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy, Department of Pharmaceutical Chemistry Istanbul Okan University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,14]]},"reference":[{"key":"e_1_2_8_2_1","first-page":"989","article-title":"Dipeptidyl Peptidase\u20104 Inhibitors in Type 2 Diabetes Therapy\u2010\u2010Focus on Alogliptin","volume":"7","author":"Capuano A.","year":"2013","journal-title":"Drug Design, Development and Therapy"},{"key":"e_1_2_8_3_1","doi-asserted-by":"crossref","first-page":"88","DOI":"10.2174\/1389557518666180423112154","article-title":"Critical Role of Dipeptidyl Peptidase IV A Therapeutic Target for Diabetes and Cancer","volume":"19","author":"De S.","year":"2018","journal-title":"Mini\u2010Reviews in Medicinal Chemistry"},{"key":"e_1_2_8_4_1","doi-asserted-by":"crossref","DOI":"10.3389\/fmolb.2023.1130625","article-title":"DPP\u20104 Inhibitors for Treating T2DM \u2010 Hype or Hope? 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