{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T01:11:53Z","timestamp":1790730713057,"version":"4.1.0"},"reference-count":71,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2020,3,17]],"date-time":"2020-03-17T00:00:00Z","timestamp":1584403200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004099","name":"Ligue Contre le Cancer","doi-asserted-by":"publisher","award":["JC thesis funding"],"award-info":[{"award-number":["JC thesis funding"]}],"id":[{"id":"10.13039\/501100004099","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Ligue contre le cancer CSIRGO","award":["AO 2015 to 2019"],"award-info":[{"award-number":["AO 2015 to 2019"]}]},{"name":"\u00c9lectricit\u00e9 de France","award":["RB2015-10"],"award-info":[{"award-number":["RB2015-10"]}]},{"name":"Canc\u00e9rop\u00f4le Grand-Ouest","award":["2018-001240994"],"award-info":[{"award-number":["2018-001240994"]}]},{"name":"R\u00e9gion Centre-Valde Loire","award":["2013-00082978 and 2017-00117252"],"award-info":[{"award-number":["2013-00082978 and 2017-00117252"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>DNA glycosylases are emerging as relevant pharmacological targets in inflammation, cancer and neurodegenerative diseases. Consequently, the search for inhibitors of these enzymes has become a very active research field. As a continuation of previous work that showed that 2-thioxanthine (2TX) is an irreversible inhibitor of zinc finger (ZnF)-containing Fpg\/Nei DNA glycosylases, we designed and synthesized a mini-library of 2TX-derivatives (TXn) and evaluated their ability to inhibit Fpg\/Nei enzymes. Among forty compounds, four TXn were better inhibitors than 2TX for Fpg. Unexpectedly, but very interestingly, two dithiolated derivatives more selectively and efficiently inhibit the zincless finger (ZnLF)-containing enzymes (human and mimivirus Neil1 DNA glycosylases hNeil1 and MvNei1, respectively). By combining chemistry, biochemistry, mass spectrometry, blind and flexible docking and X-ray structure analysis, we localized new TXn binding sites on Fpg\/Nei enzymes. This endeavor allowed us to decipher at the atomic level the mode of action for the best TXn inhibitors on the ZnF-containing enzymes. We discovered an original inhibition mechanism for the ZnLF-containing Fpg\/Nei DNA glycosylases by disulfide cyclic trimeric forms of dithiopurines. This work paves the way for the design and synthesis of a new structural class of inhibitors for selective pharmacological targeting of hNeil1 in cancer and neurodegenerative diseases.<\/jats:p>","DOI":"10.3390\/ijms21062058","type":"journal-article","created":{"date-parts":[[2020,3,18]],"date-time":"2020-03-18T08:13:27Z","timestamp":1584519207000},"page":"2058","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Thiopurine Derivative-Induced Fpg\/Nei DNA Glycosylase Inhibition: Structural, Dynamic and Functional Insights"],"prefix":"10.3390","volume":"21","author":[{"given":"Charlotte","family":"Rieux","sequence":"first","affiliation":[{"name":"Centre de Biophysique Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"St\u00e9phane","family":"Goffinont","sequence":"additional","affiliation":[{"name":"Centre de Biophysique Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7409-0470","authenticated-orcid":false,"given":"Franck","family":"Coste","sequence":"additional","affiliation":[{"name":"Centre de Biophysique Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zahira","family":"Tber","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR7311 CNRS-Orleans University, Universit\u00e9 d\u2019Orl\u00e9ans, P\u00f4le de Chimie, rue de Chartres, F-45100 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Julien","family":"Cros","sequence":"additional","affiliation":[{"name":"Centre de Biophysique Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, 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Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9640-9665","authenticated-orcid":false,"given":"St\u00e9phane","family":"Bourg","sequence":"additional","affiliation":[{"name":"Institut de Chimie Organique et Analytique, UMR7311 CNRS-Orleans University, Universit\u00e9 d\u2019Orl\u00e9ans, P\u00f4le de Chimie, rue de Chartres, F-45100 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6733-242X","authenticated-orcid":false,"given":"Artur","family":"Biela","sequence":"additional","affiliation":[{"name":"Centre de Biophysique Mol\u00e9culaire, UPR4301 CNRS, rue Charles Sadron, CEDEX 2, F-45071 Orl\u00e9ans, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vincent","family":"Aucagne","sequence":"additional","affiliation":[{"name":"Centre de Biophysique 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