How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
2009 | journal article. A publication with affiliation to the University of Göttingen.
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How to easily replace the independent atom model - the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
Dittrich, B.; Weber, M.; Kalinowski, R.; Grabowsky, S.; Huebschle, C. B. & Luger, P. (2009)
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 65 pp. 749-756. DOI: https://doi.org/10.1107/S0108768109046060
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Details
- Authors
- Dittrich, Birger; Weber, Manuela; Kalinowski, Roman; Grabowsky, Simon; Huebschle, Christian Bertram; Luger, Peter
- Abstract
- Bergenin, which has been isolated from a variety of tropical plants, has several pharmacological applications in traditional Asian medicine. Its electron-density distribution was obtained from a room-temperature low-resolution X-ray data set measured with point detection making use of multipole populations from the invariom library. Two refinement models were considered. In a first step, positional parameters and ADPs were refined with fixed library multipoles (model E1). This model was suitable to be input into a second refinement of multipoles (model E2), which converged smoothly although based on Cu K alpha room-temperature data. Quantitative results of a topological analysis of the electron density from both models were compared with Hartree-Fock and density-functional calculations. With respect to the independent atom model (IAM) more information can be extracted from invariom modelling, including the electrostatic potential and hydrogen-bond energies, which are highly useful, especially for biologically active compounds. The reliability of the applied invariom formalism was assessed by a comparison of bond-topological properties of sucrose, for which high-resolution multipole and invariom densities were available. Since a conventional X-ray diffraction experiment using basic equipment was combined with the easy-to-use invariom formalism, the procedure described here for bergenin illustrates how it can be routinely applied in pharmacological research.
- Issue Date
- 2009
- Status
- published
- Publisher
- Wiley-blackwell
- Journal
- ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
- ISSN
- 0108-7681