Ab initio and molecular dynamics study of dibenzotricyclic calcium antagonists: A rigid model approach

Jian Wang, Aatto Laaksonen, Russell J. Boyd, Rongshi Li, Patrick S. Farmer

Research output: Contribution to journalArticle

Abstract

A new class of calcium antagonists (dibenzotricyclic compounds) is studied by means of reaction field ab initio calculations and molecular dynamics simulations. The central ring of these tricyclic molecules is found to be more important to the calcium antagonistic potency than the two phenyl rings. The central ring with antagonistic potency shows hydrophobic character, thus the interaction between the drug and the binding sites is assumed to be dominated by hydrophobic interactions. Variation of the flexure angle, the angle between the two phenyl rings, does not change the hydrophobic property of the central ring significantly, therefore it is not expected to affect the interaction between the drug and binding site directly. The effect of the flexure angle on calcium antagonistic potency, the relation between drug affinity of these tricyclic molecules and their ionization energies, and the interaction of calcium ions with the central ring are discussed. © 1994 John Wiley & Sons, Inc.

Original languageEnglish (US)
Pages (from-to)17-31
Number of pages15
JournalInternational Journal of Quantum Chemistry
Volume52
Issue number21 S
DOIs
StatePublished - 1994

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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