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Journals / Turkish Journal of Chemistry / 2011 / Cilt: 35 - Sayı: 3

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

Tuğba TAŞKIN
Fatma SEVİN
Pages
481–498
Publication Date
2011-03-01
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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).
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:QSAR · docking · estrogen receptor inhibitors

Abstract

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.

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.

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Cite This Article

TAŞKIN, T., SEVİN, F. (2011). QSAR and docking studies of inhibition activity of 5,6-dihydro 11-alkylbenzo[a]carbazole derivatives against estrogen receptor. Turkish Journal of Chemistry, Cilt: 35 - Sayı: 3, 481–498. https://ajindex.com/articles/185311

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