An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.

Aneta Jezierska, Jarosław Panek, Stanisław Ryng, Tadeusz Głowiak, Aleksander Koll

Faculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie, 50-383, Wrocław, Poland. anetka@wchuwr.chem.uni.wroc.pl

Journal of molecular modeling 2003 Jun

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Experimental and theoretical structural studies of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide were performed. This compound belongs to a new class of isoxazole derivatives exhibiting promising immunological activity. The crystallographic structure was measured and compared with theoretical calculations for the investigated compound. The theoretical analyses were performed using Kohn-Sham density functional theory (DFT) with the B3LYP hybrid exchange-correlation energy functional and 6-311+G(d,p) basis set. The solvent effect was included using the SCRF/PCM method with water (epsilon=78) as a solvent. Topological analysis was performed in terms of Bader's theory of atoms in molecules, yielding molecular parameters for quantum molecular similarity investigations. Figure The SCRF/PCM map of electrostatic potential around the molecule: light grey isosurface at +0.5 a.u., dark grey at -0.05 a.u.

Citation

Aneta Jezierska, Jarosław Panek, Stanisław Ryng, Tadeusz Głowiak, Aleksander Koll. An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide. Journal of molecular modeling. 2003 Jun;9(3):159-63