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ADME predictions and molecular docking insights for novel Gypsogenin–chalcone hybrids and chalcones as antitumor and antimicrobial agentsEmirdağ, SafiyeUlusoy, Nafia GökçeKahriman, NuranSerdaroğlu, VildanTürkmenoğlu, BurçinYaylı, NurettinADME dockingChalconeGypsogeninNatural productSemisynthesisAntimicrobial agentsBacteriologyCell cultureCellsDockingMolecular dockingMolecular modelingStaphylococcus aureusYeastAntiproliferative activitiesChalconesHEK-293MDA-MB-231MethoxyNatural productsEscherichia coliThe cytotoxicity and antimicrobial efficacy of novel semisynthesized Gypso-Anhd chalcone hybrids (C1–C27) and methoxy‑substituted hydroxychalcones (A1–A27) were evaluated in the following six cancer cell lines: A549, HeLa, HEK293, SHSY5Y, MDA-MB-231, and PANC-1. These derivatives exhibited significant antimicrobial activity, against G+ bacteria (Bacillus subtilis, Enterococcus faecalis, and Staphylococcus aureus), G- bacteria (Escherichia coli and Pseudomonas aeruginosa) and Candida albicans. Among hydroxychalcone derivatives, A19, A25, and A26, demonstrated superior antiproliferative activity compared doxorubicin, with IC50 values of 1.43 ± 0.02 μM (A19, A549), 1.04 ± 0.02 μM (A25, HeLa), 0.90 ± 0.14 μM (A25, HEK293), 0.25 ± 0.03 μM (A25, SHSY5Y), 1.18 ± 0.03 μM (A26, MDA-MB-231), and 0.99 ± 0.03 μM (A26, PANC-1). Likewise, hybrid derivatives C12, C14, and C26 exhibited higher antiproliferative activity than doxorubicin, with IC50 values of 1.33 ± 1.14 μM (C26, A549), 9.51 ± 0.03 μM (C12, HeLa), 4.09 ± 0.65 μM (C26, HEK293), 1.79 ± 0.09 μM (C12, SHSY5Y), 7.97 ± 0.84 μM (C26, MDA-MB-231), and 3.71 ± 0.49 μM (C14, PANC-1). Molecular docking studies confirmed target-specific interactions for all synthesized derivatives. ADME analyses indicated favorable pharmacokinetic profiles, while hydroxy and methoxy substitutions modulated bioactivity, highlighting their potential as anticancer drug candidates. © 2025 Elsevier B.V.Elsevier B.V.2025Articlehttps://rdlopen.rawdatalibrary.net/r/ebyu/10700https://doi.org/10.1016/j.molstruc.2025.1431010022-2860enJournal of Molecular Structureinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://ebyu-rdlopen.rawdatalibrary.net/tr/items/ebyu/10700