title: Experimental and in silico investigations of organic phosphates and phosphonates sorption on polymer-ceramic monolithic materials and hydroxyapatite.
abstract: A method based on experimental and in silico evaluations for investigating interactions of organic phosphates and phosphonates with hydroxyapatite was developed. This quick and easy method is used for determination of differences among organophosphorus compounds of various structures in their mineral binding affinities. Empirical sorption evaluation was carried out using liquid chromatography with tandem mass spectrometry or UV-VIS spectroscopy. Raman spectroscopy was used to confirm sorption of organic phosphates and phosphonates on hydroxyapatite. Polymer-ceramic monolithic material and bulk hydroxyapatite were applied as sorbent materials. Furthermore, a Polymer-ceramic Monolithic In-Needle Extraction device was used to investigate both sorption and desorption steps. Binding energies were computed from the fully optimised structures utilising Density Functional Theory (DFT) at B3LYP/6-31+G(d,p) level. Potential pharmacologic and toxic effects of the tested compounds were estimated by the Prediction of the Activity Spectra of Substances using GeneXplain software.
authors.affiliation: Poznań University of Techenology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Pietrzyńska
authors.affiliation: Poznań University of Technology, Institute of Chemistry and Technical Electrochemistry, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Joanna
authors.initials: J
authors.lastname: Zembrzuska
authors.affiliation: Poznań University of Techenology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Rafał
authors.initials: R
authors.lastname: Tomczak
authors.affiliation: Poznań University of Techenology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Jakub
authors.initials: J
authors.lastname: Mikołajczyk
authors.affiliation: Poznań University of Techenology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Danuta
authors.initials: D
authors.lastname: Rusińska-Roszak
authors.affiliation: Poznań University of Techenology, Institute of Chemical Technology and Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Adam
authors.initials: A
authors.lastname: Voelkel
authors.affiliation: Poznań University of Technology, Institute of Materials Research and Quantum Engineering, ul. Berdychowo 4, Poznań, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Buchwald
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Comenius University, Odbojarov 10, 83232 Bratislava, Slovakia.
authors.forename: Josef
authors.initials: J
authors.lastname: Jampílek
authors.affiliation: Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, Kalinčiakova 8, 83232 Bratislava, Slovakia.
authors.forename: Miloš
authors.initials: M
authors.lastname: Lukáč
authors.affiliation: Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, Kalinčiakova 8, 83232 Bratislava, Slovakia.
authors.forename: Ferdinand
authors.initials: F
authors.lastname: Devínsky
mesh_terms: D000327:Adsorption; D002516:Ceramics / Q000737:chemistry*; D003198:Computer Simulation; D017886:Durapatite / Q000737:chemistry*; D010755:Organophosphates / Q000737:chemistry*; D063065:Organophosphonates / Q000737:chemistry*; D011109:Polymethacrylic Acids / Q000737:chemistry
chemical_list: D010755:Organophosphates; D063065:Organophosphonates; D011109:Polymethacrylic Acids; D017886:Durapatite
keywords: Hydroxyapatite; In-needle extraction; Monolithic materials; Organophosphates; Polymer-ceramic materials; Risedronate