Study of carbamazepine quantum-pharmacological properties

  • G.О. Syrova -
  • T.J. Nebesna -
  • T.V. Zvyagintseva -
  • I.S. Chekman -
Keywords: carbamazepine, quantum pharmacology, electronic structure

Abstract

Electronic and spatial structure of carbamazepine was studied by the semi -empirical methods (PM3) of quantum chemistry. Geometric parameters, charges, localization and energies of high occupied (HOMO) and low unoccupied (LUMO) molecular orbitals, electrostatic potential were computed. It is shown in the article that main reactive centers in carbamazepine molecule are oxygen and nitrogen atoms of carbamoyl group, by the chemical structure carbamazepine is a soft reagent. By the charge distribution and dipole direction was shown that carbamazepine could bind with II center of human serum albumin. Center of protonation in carbamazepine molecule is oxygen atom of carbamoyl group.

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Published
2009-06-25
How to Cite
Syrova, G., Nebesna, T., Zvyagintseva, T., & Chekman, I. (2009). Study of carbamazepine quantum-pharmacological properties. Farmatsevtychnyi Zhurnal, (3), 69-74. Retrieved from https://pharmj.org.ua/index.php/journal/article/view/985
Section
Original Articles