Authors: TUĞBA TAŞKIN, FATMA SEVİN
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.
Keywords: QSAR, docking, estrogen receptor inhibitors, 5,6-dihydro 11-alkylbenzo[\alpha]carbazole derivatives
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