Electron-topological (ET) investigation of structure-antagonist activity of a series of dibenzo[a,d]cycloalkenimines


Guzel Y. , Saripinar E. , Yilidrim İ.

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol.418, no.1, pp.83-91, 1997 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 418 Issue: 1
  • Publication Date: 1997
  • Doi Number: 10.1016/s0166-1280(97)00069-9
  • Title of Journal : THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.83-91

Abstract

Within the framework of the electron-topological approach the structure-antagonist activity relationship was investigated in a series of dibenzo[a,d]cycloalkenimine derivatives. 71 Compounds were taken in the series. The conformational and quantum-chemical calculations were carried out for each compound. An activity feature revealed gave satisfactory description of the class of active compounds: two parameters, alpha(a) and P-a estimating the probabilities of its realization had values equal to 0.78 and 0.89, respectively. At the same time, regression analysis calculating Wiberg's indices, dipole moment and distance of two atoms for this activity feature, were performed. (C) 1997 Elsevier Science B.V.