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Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity
Author(s) -
Moreira Rafael Y. O.,
Brasil Davi S. B.,
Alves Cláudio N.,
Guilhon Giselle M. S. P.,
Santos Lourivaldo S.,
Arruda Mara S. P.,
Müller Adolfo H.,
Barbosa Patrícia S.,
Abreu Alcicley S.,
Silva Edilene O.,
Rumjanek Victor M.,
Souza Jaime,
da Silva Albérico B. F.,
Santos Regina H. de A.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21355
Subject(s) - chemistry , basis set , amastigote , crystal (programming language) , computational chemistry , single crystal , diffraction , nmr spectra database , spectral line , crystallography , leishmania , density functional theory , physics , quantum mechanics , world wide web , computer science , programming language , parasite hosting
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