K35/K85 structure, and Diclofenac and PFBS force field parameters

Abstract

Environmental pollution by man-made toxic and persistent organic compounds, found throughout the world in surface and groundwater, has various negative effects on aquatic life systems and even humans. Therefore, it is important to develop and improve water treatment technologies capable of removing such substances from wastewater or purifying drinking water. The two substances investigated are the widely used painkiller diclofenac and a member of the class of "forever chemicals", perfluorobutane sulfonate, both of which are known to have serious negative effects on living organisms, especially under long-term exposure. In this study, a human hair keratin dimer is investigated for its ability to absorb diclofenac and perfluorobutane sulfonate. Initial predictions for binding sites are obtained via molecular docking and subjected to molecular dynamics simulations for more than 1µs. The binding affinities obtained by the linear interaction energy method are high enough to motivate further research on human hair keratins as a sustainable, low-cost, and easily allocatable filtration material.