Quantum chemical study on the interaction of some bisphosphonates and Ca+2: The role of molecular electrostatic potentials in the prediction of binding geometry

Jussi-Pekka Björkroth, Tapani Pakkanen, Mikael Peräkylä, Esko Pohjola

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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.
Original languageEnglish
Pages (from-to)303-314
JournalJournal of Computer-Aided Molecular Design
Issue number4
Publication statusPublished - 1992
MoE publication typeA1 Journal article-refereed


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