{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,6,12]],"date-time":"2025-06-12T04:07:59Z","timestamp":1749701279742,"version":"3.41.0"},"reference-count":0,"publisher":"Slovenian Chemical Society","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACSi"],"abstract":"<jats:p>A new thiazolidinone derivative, (Z)-ethyl 2-((E)-2-((E)-(4-(methylthio)benzylidene)hydrazono)-4-oxo-3-phenylthiazolidin-5-ylidene)acetate (EMBTh), was synthesized using a condensation method. This study adopts a multidisciplinary approach, including the characterization of the compound through X-ray diffraction. A theoretical model for EMBTh has been established and validated by comparing the results of single-crystal X-ray diffraction (SC-XRD) with theoretical calculations from density functional theory (DFT). The molecule\u2019s electronic properties were analyzed using frontier molecular orbitals (FMO), which indicated an energy gap of 3.3 eV, suggesting good kinetic stability. The molecular electrostatic potential (MEP) identified nucleophilic regions near hydrogen atoms and electrophilic regions close to oxygen atoms. Additionally, intermolecular interactions were examined using a Hirshfeld surface analysis, showing that hydrogen contacts dominate, contributing 89.3%, which includes O\u00b7\u00b7\u00b7H\/H\u00b7\u00b7\u00b7O, C\u00b7\u00b7\u00b7H\/H\u00b7\u00b7\u00b7C, and H\u00b7\u00b7\u00b7H interactions. In contrast, examining intramolecular interactions through non-covalent interaction (NCI-RDG) analysis localized the van der Waals forces, highlighting the steric effects of the rings. Finally, a molecular docking study was performed to assess the anti-eczema potential of the EMBTh compound. The findings indicated a significant affinity for inhibiting the receptor (IL-4R\u03b1), with a score of \u20137.2 kcal\/mol, underscoring the therapeutic potential of EMBTh against the target protein involved in atopic eczema.<\/jats:p>","DOI":"10.17344\/acsi.2024.9111","type":"journal-article","created":{"date-parts":[[2025,6,11]],"date-time":"2025-06-11T08:18:41Z","timestamp":1749629921000},"page":"277-290","source":"Crossref","is-referenced-by-count":0,"title":["Synthesis, Characterization, DFT Investigation and In Silico Anti-eczema Evaluation of a Novel Thiazolidinone Derivative"],"prefix":"10.17344","volume":"72","author":[{"given":"Amine Ould","family":"Rabah","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdelmadjid","family":"Benmohammed","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdelkader","family":"Chouaih","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Meriem","family":"Goudjil","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rachida","family":"Rahmani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nour El-Houda","family":"Belkafouf","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohammed Hadj-Mortada","family":"Belhachemi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fatima Zohra","family":"Boudjenane","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ayada","family":"Djafri","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nourdine","family":"Boukabcha","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"7072","published-online":{"date-parts":[[2025,6,20]]},"container-title":["Acta Chimica Slovenica"],"original-title":[],"deposited":{"date-parts":[[2025,6,11]],"date-time":"2025-06-11T08:18:42Z","timestamp":1749629922000},"score":1,"resource":{"primary":{"URL":"https:\/\/journals.matheo.si\/index.php\/ACSi\/article\/view\/9111"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,20]]},"references-count":0,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2025,6,20]]}},"URL":"https:\/\/doi.org\/10.17344\/acsi.2024.9111","relation":{},"ISSN":["1580-3155"],"issn-type":[{"value":"1580-3155","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,6,20]]}}}