caa a22 4500 469053542 CHVBK 20180323132836.0 cr unu---uuuuu 170328e19920801xx s 000 0 eng 10.1007/BF00125941 doi (NATIONALLICENCE)springer-10.1007/BF00125941 Quantum chemical study on the interaction of some bisphosphonates and Ca2+: The role of molecular electrostatic potentials in the prediction of binding geometry [Elektronische Daten] [J.-P. Björkroth, M. Peräkylä, T. Pakkanen, E. Pohjala] Summary: 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, where calcium plays an important role. Electrostatic potential maps derived from ab initio partial charges have been compared with both the crystal structure and the fully optimized ab initio structure of (dichloro)methylenebisphosphonate-calcium ion complex. Molecular electrostatic potentials can correctly predict the calcium binding geometry of bisphosphonate-type compounds and this type of information can be used in the practical drug design work. ESCOM Science Publishers B.V, 1992 Bisphosphonates nationallicence Molecular electrostatic potentials nationallicence Calcium binding nationallicence Björkroth J.-P Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut Peräkylä M. Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut Pakkanen T. Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut Pohjala E. Huhtamäki Oy Leiras, P.O. Box 415, 20101, Turku, Finland aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 303-314 0920-654X 6:4<303 1992 6 10822 https://doi.org/10.1007/BF00125941 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00125941 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Björkroth J.-P Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Peräkylä M. Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Pakkanen T. Department of Chemistry, University of Joensuu, P.O. Box 111, 80101, Joensuu, Finland aut NATIONALLICENCE 700 1- Pohjala E. Huhtamäki Oy Leiras, P.O. Box 415, 20101, Turku, Finland aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 6/4(1992-08-01), 303-314 0920-654X 6:4<303 1992 6 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer