Structural study of pyrimidine nucleoside analogues. I: Molecular mechanics and semiempirical calculations of 2′-deoxy-2′-fluoroarabinofuranosyluracils |
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Authors: | J Molina Molina M Rodríguez Espinosa |
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Institution: | (1) Grupo de Modelizacion y Diseño Molecular, Departamento de Química Orgánica, Facultad de Ciencias, Universidad de Granada, 18071 Granada, Spain |
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Abstract: | Molecular mechanics (MM) calculations have been performed on the title compounds. For the MM minimum energy conformation obtained by conformational analysis, molecular orbital (MO) calculations (MNDO and AM1) have also been performed. The geometries obtained have been compared with the experimental ones extracted from the Cambridge Structural Database (CSD). A qualitative structure-activity relationship has been pointed out based on the electrostatic potentials calculated at different positions on the electronic surface. |
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Keywords: | Molecular mechanics molecular orbital SAR molecular modeling antiviral activity |
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