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Issue 7, 2012
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Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements

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Abstract

This article discusses the relevance of the similarity of the molecular electrostatic potential for rational drug design and optimization of lead structures on the basis of a comparison of nine fluoroquinolone antibiotics. Molecular electrostatic potentials and dipole moments were calculated directly from the electron-density distribution after crystal structure refinement with invarioms, theoretical non-spherical scattering factors. Deposited, newly determined and re-measured single-crystal diffraction data of varying quality were evaluated in this manner. An in silico validation procedure for invariom database entries is presented. Despite differences in their substitution pattern, molecular electrostatic potentials for molecules with the same protonation states show a striking degree of similarity for the whole group of compounds studied. The rapid calculation of electrostatic potentials directly from the invariom database makes the procedure suitable for high-throughput screening.

Graphical abstract: Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements

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Publication details

The article was received on 29 Jul 2011, accepted on 10 Oct 2011 and first published on 01 Dec 2011


Article type: Paper
DOI: 10.1039/C1CE05966A
Citation: CrystEngComm, 2012,14, 2520-2531
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    Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements

    J. J. Holstein, C. B. Hübschle and B. Dittrich, CrystEngComm, 2012, 14, 2520
    DOI: 10.1039/C1CE05966A

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