QSAR and docking studies of inhibition activity of 5,6-dihydro 11-alkylbenzo[alpha]carbazole derivatives against estrogen receptor


Taskin T., Sevin F.

TURKISH JOURNAL OF CHEMISTRY, vol.35, no.3, pp.481-498, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 35 Issue: 3
  • Publication Date: 2011
  • Doi Number: 10.3906/kim-0901-33
  • Title of Journal : TURKISH JOURNAL OF CHEMISTRY
  • Page Numbers: pp.481-498

Abstract

In the present study, QSAR and docking studies were applied to understand the nature of 5,6-dihydro 11-alkylbenzo[alpha]carbazole derivatives and to investigate the interactions of homolog series with binding sites on selected a-chains of human estrogen receptors (hER). The best QSAR model was selected, having the correlation coefficient r = 0.924, squared correlation coefficient r(2) = 0.854, standard deviation s = 0.357, and cross-validated squared correlation coefficient Q(2) = 0.755. The QSAR model indicated that the descriptors E-HOMO and heat of formation play an important role in human estrogen receptor inhibitor activities. A docking study was also utilized to visualize the interactions between the selected 2 compounds, 2 and 3, as estrogen inhibitors and human estrogen receptor. The results of the present study may be useful in the designing of more potent 5,6-dihydro 11-alkylbenzo[alpha] carbazole derivatives as estrogen receptor inhibitor agents.