Quantum chemical study on the interaction of some bisphosphonates and Ca2+: The role of molecular electrostatic potentials in the prediction of binding geometry

Autor: Esko Pohjala, J.-P. Björkroth, Tapani A. Pakkanen, Mikael Peräkylä

Publikováno v: Journal of Computer-Aided Molecular Design. 6:303-314

Molecular electrostatic potentials have been used to model the calcium binding properties of some bisphosphonate drugs, which are used to treat various bone diseases. The mechanism of action involves the binding of bisphosphonates to the bone surface

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d25f85ab4fe28f5ba51750f483a5cdf6
https://doi.org/10.1007/bf00125941

Grid inhomogeneous solvation theory for cross-solvation in rigid solvents.

Autor: Waibl, Franz, Kraml, Johannes, Hoerschinger, Valentin J., Hofer, Florian, Kamenik, Anna S., Fernández-Quintero, Monica L., Liedl, Klaus R.

Publikováno v: Journal of Chemical Physics; 5/28/2022, Vol. 156 Issue 20, p1-11, 11p

Discovery of ¹⁸ F Labeled AZD5213 Derivatives as Novel Positron Emission Tomography (PET) Radioligands Targeting Histamine Subtype-3 Receptor.

Autor: Song Z; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Li Y; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Dahl K; PET Science Centre, Precision Medicine and Biosamples, Oncology R&D, AstraZeneca, Karolinska Institutet, Stockholm, Sweden.; Department of Clinical Neuroscience, Centre for Psychiatry Research, Karolinska Institutet and Stockholm County Council, Stockholm, Sweden., Chaudhary A; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Sun Z; Department of Pharmacology and Chemical Biology, Emory University School of Medicine, Atlanta, GA, 30322, USA., Zhou X; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Chen J; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Gao Y; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Rong J; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Zhao C; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Patel JS; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA.; Department of Radiation Oncology, Winship Cancer Institute of Emory University, Atlanta, GA, 30322, USA., Collier L; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Ran C; Athinoula A. Martinos Center for Biomedical Imaging, Department of Radiology, Massachusetts General Hospital and Harvard Medical School, Boston, Massachusetts, 02114, USA., Zhai C; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Zhang L; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Haider A; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA., Mühlfenzl KS; Early Chemical Development, Pharmaceutical Sciences, R&D, AstraZeneca Pharmaceuticals, Gothenburg, 43183, Sweden., Yuan H; Department of Pharmacology and Chemical Biology, Emory University School of Medicine, Atlanta, GA, 30322, USA., Elmore CS; Early Chemical Development, Pharmaceutical Sciences, R&D, AstraZeneca Pharmaceuticals, Gothenburg, 43183, Sweden., Schou M; PET Science Centre, Precision Medicine and Biosamples, Oncology R&D, AstraZeneca, Karolinska Institutet, Stockholm, Sweden.; Department of Clinical Neuroscience, Centre for Psychiatry Research, Karolinska Institutet and Stockholm County Council, Stockholm, Sweden., Liang SH; Department of Radiology and Imaging Sciences, Emory University, 1364 Clifton Road, Atlanta, GA, 30322, USA.

Publikováno v: Chembiochem : a European journal of chemical biology [Chembiochem] 2024 Sep 20, pp. e202400655. Date of Electronic Publication: 2024 Sep 20.

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