{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,7]],"date-time":"2026-11-07T10:33:04Z","timestamp":1794047584070,"version":"4.8.0"},"reference-count":0,"publisher":"Slovenian Chemical Society","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACSi"],"abstract":"<jats:p>A new series of 1,3,4-thiadiazole-2,5-dithiol-based acetohydrazide derivatives 6a\u2013f has been designed and synthesized via a multi-step procedure that includes esterification and condensation reactions. Target compounds 6a\u2013f were synthesized using various substituted aryl aldehydes and hydrazide intermediate 3. FT-IR, 1H NMR and 13C NMR spectroscopy, and elemental analysis were used to characterize the synthesized compounds. The cytotoxic activity of the target compounds 6a-f against Caco-2 colorectal cells was evaluated at different concentrations using the MTT assay. The results showed that derivative 6a, which has a p-NO2 group on the phenyl ring, displayed good activity with an IC50 of 262.5 \u03bcg\/mL. Molecular docking studies of compound 6a revealed a remarkable binding affinity towards HDAC1 and FGFR, with docking scores of \u20137.7 and \u20139.3 kcal\/mol, respectively, facilitated by several hydrogen bonds and hydrophobic interactions. The DFT analysis revealed a high energy gap (9.882 eV), indicating good electronic stability, moderate electrophilicity, and significant molecular polarity, suggesting a favorable interaction potential in biological settings. Additionally, the drug-likeness and ADMET properties of the lead compound were predicted to be favorable based on in silico drug-likeness and ADMET evaluations.<\/jats:p>","DOI":"10.17344\/acsi.2026.9888","type":"journal-article","created":{"date-parts":[[2026,11,7]],"date-time":"2026-11-07T10:18:08Z","timestamp":1794046688000},"page":"584-595","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, cytotoxic evaluation, molecular docking, and DFT analysis of 1,3,4-thiadiazole-2,5-dithiol derivatives"],"prefix":"10.17344","volume":"73","author":[{"given":"Mosa","family":"Alsehli","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"7072","published-online":{"date-parts":[[2026,9,25]]},"container-title":["Acta Chimica Slovenica"],"original-title":[],"deposited":{"date-parts":[[2026,11,7]],"date-time":"2026-11-07T10:18:14Z","timestamp":1794046694000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.matheo.si\/index.php\/ACSi\/article\/view\/9888"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,25]]},"references-count":0,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2026,9,25]]}},"URL":"https:\/\/doi.org\/10.17344\/acsi.2026.9888","relation":{},"ISSN":["1580-3155"],"issn-type":[{"value":"1580-3155","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,25]]}}}