%0 Journal Article %1 WOS:000342205800013 %A Neto, Joao Rufino Bezerra %A de Lima Neto, Pedro %A Sales, Francisco Adilson Matos %A da Silva, Edelma Eleto %A Ladeira, Luiz Orlando %A Freire, Valder Nogueira %A Caetano, Ewerton Wagner Santos %C 111 RIVER ST, HOBOKEN 07030-5774, NJ USA %D 2014 %I WILEY-BLACKWELL %J JOURNAL OF RAMAN SPECTROSCOPY %K Raman alendronate; calculations} density drug; functional osteoporosis spectroscopy; theory {Infrared %N 9 %P 801-806 %R 10.1002/jrs.4559 %T Phosphate group vibrational signatures of the osteoporosis drug alendronate %V 45 %X The infrared (IR) and Raman spectra of the osteoporosis drug alendronate in the monosodium trihydrate alendronate crystal were measured. In order to interpret them, density functional theory (DFT) calculations for the solvated alendronate molecule were performed following the structural features revealed by X-ray data. A comparison between the DFT-calculated IR and Raman of the converged species and the measured spectra unveils relevant phosphate group signatures in the 400-1400cm(-1) wavenumber range, especially IR absorption bands at 1015, 1049, 1067, 1131, 1177, and 1235cm(-1), which were related to CP and OP bond length stretching, and Raman lines at 449, 661, and 969cm(-1), involving phosphate scissors and bond length vibrations. A comparison with experimental data of alendronate incorporated into hydroxyapatite (HAP) indicates that, for wavenumbers below 1500cm(-1), the interaction of alendronate with HAP does not affect significantly the alendronate vibrational spectra, while for the 1600-3000cm(-1) interval the interaction with HAP changes the normal mode wavenumbers by about -100cm(-1). Copyright (c) 2014 John Wiley & Sons, Ltd.

@article{WOS:000342205800013, abstract = {The infrared (IR) and Raman spectra of the osteoporosis drug alendronate in the monosodium trihydrate alendronate crystal were measured. In order to interpret them, density functional theory (DFT) calculations for the solvated alendronate molecule were performed following the structural features revealed by X-ray data. A comparison between the DFT-calculated IR and Raman of the converged species and the measured spectra unveils relevant phosphate group signatures in the 400-1400cm(-1) wavenumber range, especially IR absorption bands at 1015, 1049, 1067, 1131, 1177, and 1235cm(-1), which were related to CP and OP bond length stretching, and Raman lines at 449, 661, and 969cm(-1), involving phosphate scissors and bond length vibrations. A comparison with experimental data of alendronate incorporated into hydroxyapatite (HAP) indicates that, for wavenumbers below 1500cm(-1), the interaction of alendronate with HAP does not affect significantly the alendronate vibrational spectra, while for the 1600-3000cm(-1) interval the interaction with HAP changes the normal mode wavenumbers by about -100cm(-1). Copyright (c) 2014 John Wiley & Sons, Ltd.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, author = {Neto, Joao Rufino Bezerra and de Lima Neto, Pedro and Sales, Francisco Adilson Matos and da Silva, Edelma Eleto and Ladeira, Luiz Orlando and Freire, Valder Nogueira and Caetano, Ewerton Wagner Santos}, biburl = {https://www.bibsonomy.org/bibtex/22bf204fa05f17bdd351657dfd8f8faf7/ppgfis_ufc_br}, doi = {10.1002/jrs.4559}, interhash = {3233a699fc0115b840ce53d97444e2c3}, intrahash = {2bf204fa05f17bdd351657dfd8f8faf7}, issn = {0377-0486}, journal = {JOURNAL OF RAMAN SPECTROSCOPY}, keywords = {Raman alendronate; calculations} density drug; functional osteoporosis spectroscopy; theory {Infrared}, number = 9, pages = {801-806}, publisher = {WILEY-BLACKWELL}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Phosphate group vibrational signatures of the osteoporosis drug alendronate}, tppubtype = {article}, volume = 45, year = 2014 }