New Paper From QSAR Lab: PFAS as EDCs - Identification of compounds with high potential to bind to selected terpenoids nuclear hormone receptors
The PROMISCES Team from QSAR Lab (Natalia Buławska, Dr. Eng. Anita Sosnowska, Dominika Kowalska, Dr. Maciej Stępnik, and Prof. Tomasz Puzyn) published a paper entitled “PFAS (per- and polyfluorinated alkyl substances) as EDCs (endocrine-disrupting chemicals) - Identification of compounds with high potential to bind to selected terpenoids NHRs (nuclear hormone receptors)”.
The case study examines the probability of PFAS binding to various NHRs (nuclear hormone receptors). It identifies the structural features contributing most to the binding score (BS).
In this study, the QSARLab Team developed eleven Machine Learning-QSAR models for seven NHRs, of which four are incorporating an additional antagonist conformation. Subsequent application of these models to the screening of a large group of fluorine compounds (more than 4,000) resulted in the completion of the data for BS, thereby addressing a significant gap in both experimental studies and, for the first time, establishing a model for those specific endpoints dedicated to PFAS compounds.
The study confirmed the relevance of the fluorine content and the molecular extension of tested compounds in determining the probability of PFAS binding to NHRs.
