Crystal structure and theoretical calculations of Julocrotine,a natural product with antileishmanial activity |
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| Authors: | Rafael Y O Moreira Davi S B Brasil Cláudio N Alves Giselle M S P Guilhon Lourivaldo S Santos Mara S P Arruda Adolfo H Müller Patrícia S Barbosa Alcicley S Abreu Edilene O Silva Victor M Rumjanek Jaime Souza Jr Albérico B F da Silva Regina H de A Santos |
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| Institution: | 1. Departamento de Química, CCEN, Universidade Federal do Pará Av, Augusto Corrêa 01, 66075–110 Belém, PA, Brazil;2. Departamento de Engenharia Química e de Alimentos, CT, Universidade Federal do Pará Av, Augusto Corrêa 01, 66075–110 Belém, PA, Brazil;3. Centro Universitário do Estado do Pará, 630 Nazaré Av, 66035–170 Belém, PA, Brazil;4. Departamento de Patologia, CCB, Universidade Federal do Pará, Belém, PA, Brazil;5. Departamento de Química, Universidade Federal Rural do Rio de Janeiro, Seropédica, RJ, Brazil;6. Departamento de Química e Física Molecular, Instituto de Química, Universidade de S?o Paulo, S?o Carlos, SP, Brazil |
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| Abstract: | Julocrotine, N‐(2,6‐dioxo‐1‐phenethyl‐piperidin‐3‐yl)‐2‐methyl‐butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X‐ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6‐311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 |
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| Keywords: | Julocrotine: B3LYP crystal structure theoretical calculations NMR |
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