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

Tuğba TAŞKIN; Fatma SEVİN

Makale detayları

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

Yazarlar:

Tuğba TAŞKIN | Fatma SEVİN

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2011 Vol.35 Issue 3, pp.481-498

Belge Tipi:

Makale

Yayın Tarihi:

2/2011

Belge Dili:

Türkçe

Document ID (Org No.):

2000727842

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527

Özet:

 

In the present study, QSAR and docking studies were applied  to understand the nature of 5,6-dihydro 11-alkylbenzo[a]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 r2 = 0.854, standard  deviation s = 0.357, and cross-validated squared correlation  coefficient Q2 = 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[a]carbazole  derivatives as estrogen receptor inhibitor agents.

 

In the present study, QSAR and docking studies were applied  to understand the nature of 5,6-dihydro 11-alkylbenzo[a]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 r2 = 0.854, standard  deviation s = 0.357, and cross-validated squared correlation  coefficient Q2 = 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[a]carbazole  derivatives as estrogen receptor inhibitor agents.

Makale detayları

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

Yazarlar: Tuğba TAŞKIN | Fatma SEVİN

Yayıncı: TUBITAK

Dergi: Turkish Journal of Chemistry 2011 Vol.35 Issue 3, pp.481-498

Belge Tipi: Makale

Yayın Tarihi: 2/2011

Belge Dili: Türkçe

Document ID (Org No.): 2000727842

Sıklık: İki Aylık

eISSN: 1303-6130

pISSN: 1300-0527

Sayı

Yazarlar:

Tuğba TAŞKIN | Fatma SEVİN

Yayıncı:

TUBITAK

Dergi:

Turkish Journal of Chemistry 2011 Vol.35 Issue 3, pp.481-498

Belge Tipi:

Makale

Yayın Tarihi:

2/2011

Belge Dili:

Türkçe

Document ID (Org No.):

2000727842

Sıklık:

İki Aylık

eISSN:

1303-6130

pISSN:

1300-0527