20.500.12556/RUL-171388 Evaluation of endocrine disruptome and virtualToxLab for predicting per- and polyfluoroalkyl substances binding to nuclear receptors This study investigated whether the Endocrine Disruptome and VirtualToxLab in silico platforms are suitable for predicting the endocrine disrupting effects of per- and polyfluoroalkyl substances (PFASs)—in particular, for interactions with oestrogen receptors (ERs) and androgen receptor (AR). Compounds included in the U.S. Environmental Protection Agency’s PFAS working list were analysed with both models, and the results were compared with the available in vitro data regarding their modulation of nuclear receptors. Based on the identified prediction parameters, such as sensitivity, specificity, accuracy, and Mathews’ correlation coefficient, VirtualToxLab was found to be a reliable model for predicting the reactivity of PFASs with AR, while a positive consensus approach of both platforms provided reliable predictions of the PFAS reactivity with ERα and ERβ. This study provides the evidence that Endocrine Disruptome and VirtualToxLab can be used as a tier 1 screening tool for assessment of the endocrine disrupting effect of PFASs. Furthermore, it demonstrates that the likelihood of endocrine disrupting properties increases with the lipophilicity of PFASs and identifies the understudied PFHpS, PFNS, PFDS, 9-Cl, NMeFOSAA, NEtFOSAA, 4:2 FTS, 6:2 FTS, 8:2 FTS, 6:2 monoPAP, 8:2 monoPAP, and 5:3 acid as potential ligands of AR and/or ERs. PFAS endocrine disruptome VirtualToxLab endocrine disruption androgen receptor estrogen receptor glucocorticoid receptor in silico new approach methods hormonski motilci imunomodulacija PFAS endokrine motnje VirtualToxLab endokrine motnje androgeni receptor estrogenski receptor glukokortikoidni receptor in silico nove metode pristopa true false true Angleški jezik Slovenski jezik Članek v reviji 2025-08-25 09:55:09 2025-08-25 09:55:14 2025-08-31 03:58:29 0000-00-00 00:00:00 2025 0 0 21 str. iss. 5, [article no.] 136 Vol. 15 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 616.4 2039-4713 10.3390/jox15050136 246382595 jox-15-00136.pdf jox-15-00136.pdf 1 63C68FE198D2B7594114551C90481AFE f2921447c89a24b7db98c8f20bf46f4dd9f29e38e02a7b262fe852f36cb3ed8f 5b7cfb3f-8189-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=214678 https://www.mdpi.com/2039-4713/15/5/136 1 b71a2716-8188-11f0-9328-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=214677 Fakulteta za farmacijo 0 0 0