Unsal, VelidYildiz, ResitCicek, MustafaGungor, MeltemKurutas, Ergul BelgeYıldız, Reşit2025-02-152025-02-1520240022-28601872-8014https://doi.org/10.1016/j.molstruc.2024.139338https://hdl.handle.net/20.500.12514/6156UNSAL, VELID/0000-0003-1415-0563This study investigated the curative role of trans-chalcone, a flanovide, against arsenic toxicity using in vitro and computer-based analyses. MTT and LDH methods were used to assess the cytotoxicity and viability of cells, spectrophotometric methods to evaluate SOD, GSH-px, MDA and PC biomarkers, and ELISA method to evaluate TNF-a IL-1(3 levels. Bax, Bcl-2 levels and Caspase-3 activity were measured by qRT-PCR technique, while TUNEL staining was performed to detect DNA breaks and DAPI staining was performed to visualize nuclear changes. In addition, computer-based analyses of trans-chalcone and Dimercaprol molecules were analyzed using SwissADME, ADMETlab, DFT web tools. Trans-chalcone treatment rescued 3T3 embryonic fibroblast cells, reduced oxidative stress. Again, trans-chalcone treatment showed positive effects on TNF-alpha, IL-1(3 levels and apoptotic markers. In conclusion, trans-chalcone showed antioxidant, anti-inflammatory, and anti-apoptotic effects against cellular toxicity caused by arsenic, as well as DFT, ADMET, drug similarity, molecular docking profiles predicted trans-chalcone to be a promising ligand. This research, based on in vitro and in silico analyses, may be useful in the development of promising drug(s) to reduce toxicity.en10.1016/j.molstruc.2024.139338info:eu-repo/semantics/closedAccessTrans-ChalconeArsenicDftMoleculer DockingIn SilicoArticle1318Q2Q1WOS:0012855595000012-s2.0-852001685243