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

Research output: Contribution to journalArticleScientificpeer-review

5 Citations (Scopus)

Abstract

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
Volume6
Issue number4
DOIs
Publication statusPublished - 1992
MoE publication typeA1 Journal article-refereed

Fingerprint

Diphosphonates
Static Electricity
calcium
Electrostatics
Calcium
electrostatics
Geometry
geometry
predictions
bones
Bone
drugs
interactions
Drug Design
Bone Diseases
Pharmaceutical Preparations
Crystal structure
Ions
Bone and Bones
crystal structure

Cite this

@article{fdc3cbdb6f284e6b9ffab9c33da38993,
title = "Quantum chemical study on the interaction of some bisphosphonates and Ca+2: The role of molecular electrostatic potentials in the prediction of binding geometry",
abstract = "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.",
author = "Jussi-Pekka Bj{\"o}rkroth and Tapani Pakkanen and Mikael Per{\"a}kyl{\"a} and Esko Pohjola",
year = "1992",
doi = "10.1007/BF00125941",
language = "English",
volume = "6",
pages = "303--314",
journal = "Journal of Computer-Aided Molecular Design",
issn = "0920-654X",
publisher = "Springer",
number = "4",

}

Quantum chemical study on the interaction of some bisphosphonates and Ca+2 : The role of molecular electrostatic potentials in the prediction of binding geometry. / Björkroth, Jussi-Pekka; Pakkanen, Tapani; Peräkylä, Mikael; Pohjola, Esko.

In: Journal of Computer-Aided Molecular Design, Vol. 6, No. 4, 1992, p. 303-314.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Quantum chemical study on the interaction of some bisphosphonates and Ca+2

T2 - The role of molecular electrostatic potentials in the prediction of binding geometry

AU - Björkroth, Jussi-Pekka

AU - Pakkanen, Tapani

AU - Peräkylä, Mikael

AU - Pohjola, Esko

PY - 1992

Y1 - 1992

N2 - 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.

AB - 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.

U2 - 10.1007/BF00125941

DO - 10.1007/BF00125941

M3 - Article

VL - 6

SP - 303

EP - 314

JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

SN - 0920-654X

IS - 4

ER -