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A possible strategy for improving therapies for treating ovarian carcinoma,\nminimizing the preclinical screenings, is the repurposing of already approved pharmaceutical products\nas inhibitors of these enzymes.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>This work was aimed to implement a computational strategy for identifying new HDAC\ninhibitors for ovarian carcinoma treatment among approved drugs.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Method:<\/jats:title>\n<jats:p>The CHEMBL database was used to construct training, test, and decoys sets for performing\nand validating HDAC1, HDAC3 and HDAC6 3D-QSAR models obtained by using the FLAP program.\nDocking and MD simulations were used in combination with the generated models to identify\nnovel potential HDAC inhibitors. Cell viability assays and Western blot analyses were performed on\nnormal and cancer cells for a direct evaluation of the anti-proliferative activity and an in vitro estimation\nof HDAC inhibition of the compounds selected through in silico screening.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Result:<\/jats:title>\n<jats:p>The best quantitative prediction was obtained for the HDAC6 3D-QSAR model. The screening\nof approved drugs highlighted a new potential use as HDAC inhibitors for some compounds, in\nparticular nitrofuran derivatives, usually known for their antibacterial activity and frequently used as\nantimicrobial adjuvant therapy in cancer treatment. Experimental evaluation of these derivatives\nhighlighted a significant antiproliferative activity against cancer cell lines overexpressing HDAC6,\nand an increase in acetylated alpha-tubulin levels.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>Experimental results support the hypothesis of potential direct interaction of nitrofuran\nderivatives with HDACs. In addition to the possible repurposing of already approved drugs, this\nwork suggests the nitro group as a new zinc-binding group, able to interact with the catalytic zinc ion\nof HDACs.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573406417666210511001241","type":"journal-article","created":{"date-parts":[[2021,6,1]],"date-time":"2021-06-01T15:10:43Z","timestamp":1622560243000},"page":"249-259","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["From Anti-infective Agents to Cancer Therapy: A Drug Repositioning Study Revealed a New Use for Nitrofuran Derivatives"],"prefix":"10.2174","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1541-6258","authenticated-orcid":true,"given":"Gabriella","family":"Ortore","sequence":"first","affiliation":[{"name":"Department of Pharmacy, Pisa University, Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8061-5632","authenticated-orcid":true,"given":"Giulio","family":"Poli","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Pisa University, Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7197-0552","authenticated-orcid":true,"given":"Adriano","family":"Martinelli","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Pisa University, Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6205-4069","authenticated-orcid":true,"given":"Tiziano","family":"Tuccinardi","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Pisa University, Pisa, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3400-4363","authenticated-orcid":true,"given":"Flavio","family":"Rizzolio","sequence":"additional","affiliation":[{"name":"Department of Molecular Sciences and Nanosystems, Ca\\'\nFoscari University, Mestre, Italy | Pathology Unit, Centro di Riferimento Oncologico (CRO) IRCCS, Aviano, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4355-5597","authenticated-orcid":true,"given":"Isabella","family":"Caligiuri","sequence":"additional","affiliation":[{"name":"Pathology Unit, Centro di Riferimento Oncologico (CRO) IRCCS, Aviano, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","reference":[{"key":"ref=1","doi-asserted-by":"publisher","first-page":"257","DOI":"10.2174\/156802609788085241","volume":"9","author":"Wiech N.L.","year":"2009","unstructured":"Wiech N.L.; Fisher J.F.; Helquist P.; Wiest O.; Inhibition of histone deacetylases: a pharmacological approach to the treatment of non-cancer disorders. 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