Effect of Most Favored Regions of Estrogen Receptor β (ERβ) Molecules on MolDock Score Using Tamoxifen Ligand

Novyananda Salmasfattah; Agung Permata; Fendy Prasetyawan

Authors

Novyananda Salmasfattah* Progam Studi Profesi Apoteker, Fakultas Ilmu Kesehatan, Universitas Kadiri
Agung Permata Progam Studi Sarjana Farmasi, Fakultas Ilmu Kesehatan, ITSK dr. Soepraoen
Fendy Prasetyawan Progam Studi Profesi Apoteker, Fakultas Ilmu Kesehatan, Universitas Kadiri

Keywords:

Ramachandran, Estrogen receptor β, Tamoxifen

Abstract

The estrogen receptor β (ERβ) molecule is one of the target proteins in cancer treatment. The type of ERβ molecule in the protein data bank (PDB) determines the value of most favored regions and MolDock score. The purpose of this study was to determine the effect of most favored regions of ERβ molecules on MolDock score using Tamoxifen ligand. There are 37 molecules that have ERβ protein, 7 molecules were selected to be analyzed for the value of most favored regions and MolDock score, based on the r table value, pearson correlation value 0.548 < 0.754 (r table). This is also the same when viewed from the significance value of 0.203 > 0.05. It can be concluded that there is no correlation between the value of most favored regions and MolDock score.

References

Gronemeyer, H. & Laudet, V. Transcription factors 3: nuclear receptors. Protein Profile 2, 1173–1308 (1995).

Couse, J. F. & Korach, K. S. Estrogen receptor null mice: what have we learned and where will they lead us? Endocr Rev 20, 358–417 (1999).

Pettersson, K. & Gustafsson, J. A. Role of estrogen receptor beta in estrogen action. Annu Rev Physiol 63, 165–192 (2001).

Henderson, B. E., Ross, R. & Bernstein, L. Estrogens as a cause of human cancer: the Richard and Hinda Rosenthal Foundation award lecture. Cancer Res 48, 246–253 (1988).

Horowitz, M. C. Cytokines and estrogen in bone: anti-osteoporotic effects. Science 260, 626–627 (1993).

Sahoo, R. N., Pattanaik, S., Pattnaik, G., Mallick, S. & Mohapatra, R. Review on the use of Molecular Docking as the First Line Tool in Drug Discovery and Development. Indian Journal of Pharmaceutical Sciences 84, 1334–1337 (2022).

Meng, X.-Y., Zhang, H.-X., Mezei, M. & Cui, M. Molecular docking: a powerful approach for structure-based drug discovery. Curr Comput Aided Drug Des 7, 146–157 (2011).

Peptide Bonds And Ramachandran Plots. https://www.pw.live/exams/csir-net/peptide-bonds-and-ramachandran-plots/.

MolDock: a new technique for high-accuracy molecular docking - PubMed. https://pubmed.ncbi.nlm.nih.gov/16722650/.

Murphy, L. C. & Leygue, E. The role of estrogen receptor-β in breast cancer. Semin Reprod Med 30, 5–13 (2012).

Hopp, T. A. et al. Low levels of estrogen receptor beta protein predict resistance to tamoxifen therapy in breast cancer. Clin Cancer Res 10, 7490–7499 (2004).

de Cremoux, P. et al. Quantitation of estradiol receptors alpha and beta and progesterone receptors in human breast tumors by real-time reverse transcription-polymerase chain reaction. Correlation with protein assays. Biochem Pharmacol 64, 507–515 (2002).

Chang, J. et al. Expression of ERβ gene in breast carcinoma and the relevance in neoadjuvant therapy. Oncology Letters 13, 1641–1646 (2017).

Libby, A. E., Jones, B., Lopez-Santiago, I., Rowland, E. & Levi, M. Nuclear receptors in the kidney during health and disease. Molecular Aspects of Medicine 78, 100935 (2021).

Sobolev, O. V. et al. A global Ramachandran score identifies protein structures with unlikely stereochemistry. Structure 28, 1249-1258.e2 (2020).

Protein structure prediction - ScienceDirect. https://www.sciencedirect.com/science/article/abs/pii/B9780323897754000237.