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Theoretical study of some verapamil derivatives
Author(s) -
Ionescu Sorana,
Diaconu Carmen C.,
Hillebrand Mihaela
Publication year - 2005
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.20903
Subject(s) - solvation , lipophilicity , chemistry , verapamil , computational chemistry , sulfur , hamiltonian (control theory) , quantum chemical , stereochemistry , organic chemistry , molecule , mathematical optimization , mathematics , calcium
A theoretical study of some sulfur‐containing analogues of verapamil was performed using the AM1 Hamiltonian, together with the SM5.4A solvation model. Lipophilicity and the tendency of H‐bond formation of these drugs were previously correlated with their biologic activity. In the present work they were described theoretically in terms of the calculated energy of solvation and the electrostatic potential on the sulfur and nitrogen atoms, respectively. Experimental data such as the high‐performance liquid chromatography (HPLC) retention time were correlated with the calculated solvation energy. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006