Author(s): Khandelwal Alisha, Sharma Tripti


DOI: 10.52711/0974-360X.2021.00650   

Address: Khandelwal Alisha, Sharma Tripti
School of Pharmaceutical Sciences, Siksha ‘O’ Anusandhan Deemed to be University, Bhubaneswar - 751003, Odisha, India.
*Corresponding Author

Published In:   Volume - 14,      Issue - 7,     Year - 2021

Computational drug repurposing is the strategy for drug development which remarkably reduces the cost and development time. Research suggests that breast cancer development in women have been associated with cholesterol and its transporters. Cholesterol lowering drugs can be repurposed as potential therapeutic agents to prevent high cholesterol in estrogen receptor positive- breast cancer. The objective of this study was to carryout in-silico molecular docking of HMG-CoA reductase inhibitors (statins) with estrogen a receptor (3ERT) to repurpose the statins as breast cancer inhibitors. Molecular docking studies were performed to explore the mechanism of interactions between the statins and human estrogen a receptor. Docking results revealed that statins bind to the hydrophobic pocket of the estrogen a receptor with high binding affinity. The docking scores were compared with the standard drug 4- hydroxy tamoxifen. The study helped to compare the interactions amongst different statins with the receptor and the energy values produced were ranging from -8.5 to -5.5 kcal/mol. Molinspiration web servers was used to calculate the physiochemical properties and ADMET of the statins. Simvastatin showed better interaction amongst the docked statins with best protein ligand interactions, it was found to exhibit higher docking score of -8.5 kcal/mol. Therefore, we conclude that statins can be employed as an alternative drug for treatment of breast cancer.

Cite this article:
Khandelwal Alisha, Sharma Tripti. Repurposing statins as a potential ligand for estrogen receptor alpha via molecular docking. Research Journal of Pharmacy and Technology. 2021; 14(7):3757-2. doi: 10.52711/0974-360X.2021.00650

Khandelwal Alisha, Sharma Tripti. Repurposing statins as a potential ligand for estrogen receptor alpha via molecular docking. Research Journal of Pharmacy and Technology. 2021; 14(7):3757-2. doi: 10.52711/0974-360X.2021.00650   Available on:

1.    American cancer society. About breast cancer. 2019. Available from: URL:
2.    Fishman J, Osborne MP, Telang NT. The role of estrogen in mammary carcinogenesis a. annals of the New York Academy of Sciences. 1995;768(1): 91-100.
3.    Endo A. A historical perspective on the discovery of statins. Proceedings of the Japan Academy, Series B. 2010;86(5): 484-93.
4.    Rosenson RS, Shott S, Lu L, Tangney CC. Hypertriglyceridemia and other factors associated with plasma viscosity. The American Journal of Medicine. 2001;110(6): 488-92.
5.    Beckwitt CH, Brufsky A, Oltvai ZN, Wells A. Statin drugs to reduce breast cancer recurrence and mortality. Breast Cancer Research. 2018 ; 20(1): 144.
6.    Shi M, Zheng H, Nie B, Gong W, Cui X. Statin use and risk of liver cancer: an update meta-analysis. BMJ Open. 2014; 4(9): e005399.
7.    Singh H, Mahmud SM, Turner D, Xue L, Demers AA, Bernstein CN. Long-term use of statins and risk of colorectal cancer: a population-based study. American Journal of Gastroenterology. 2009;104(12): 3015-23.
8.    Wang J, Li C, Tao H, Cheng Y, Han L, Li X, Hu Y. Statin use and risk of lung cancer: a meta-analysis of observational studies and randomized controlled trials. PloS one. 2013; 8(10).
9.    Tan M, Song X, Zhang G, Peng A, Li X, Li M, Liu Y, Wang C. Statins and the risk of lung cancer: a meta-analysis. PloS one. 2013; 8(2).
10.    Babcook MA, Joshi A, Montellano JA, Shankar E, Gupta S. Statin use in prostate cancer: an update. Nutrition and metabolic insights. 2016; 9: NMI-S38362.
11.    Murtola TJ, Tammela TL, Lahtela J, Auvinen A. Cholesterol-lowering drugs and prostate cancer risk: a population-based case-control study. Cancer Epidemiology and Prevention Biomarkers. 2007; 16(11): 2226-32.
12.    Yu O, Eberg M, Benayoun S, Aprikian A, Batist G, Suissa S, Azoulay L. Use of statins and the risk of death in patients with prostate cancer. Journal of Clinical Oncology. 2014;32(1): 5-11.
13.    Setoguchi S, Glynn RJ, Avorn J, Mogun H, Schneeweiss S. Statins and the risk of lung, breast, and colorectal cancer in the elderly. Circulation. 2007; 115(1):27.
14.    Ahern TP, Lash TL, Damkier P, Christiansen PM, Cronin-Fenton DP. Statins and breast cancer prognosis: evidence and opportunities. The Lancet Oncology. 2014; 15(10): e461-8.
15.    Undela K, Srikanth V, Bansal D. Statin use and risk of breast cancer: a meta-analysis of observational studies. Breast Cancer Research and Treatment. 2012;135(1): 261-9.
16.    Pushpakom S, Iorio F, Eyers PA, Escott KJ, Hopper S, Wells A, Doig A, Guilliams T, Latimer J, McNamee C, Norris A. Drug repurposing: progress, challenges and recommendations. Nature reviews Drug Discovery. 2019;18(1): 41-58.
17.    Williams CJ, Headd JJ, Moriarty NW, Prisant MG, Videau LL, Deis LN, Verma V, Keedy DA, Hintze BJ, Chen VB, Jain S. MolProbity: More and better reference data for improved all‐atom structure validation. Protein Science. 2018;27(1): 293-315.
18.    Tian W, Chen C, Lei X, Zhao J, Liang J. CASTp 3.0: computed atlas of surface topography of proteins. Nucleic Acids Research. 2018;46(W1): W363-7.
19.    Padmini R, Sitrarasi R, Razia M. Molecular docking studies of bioactive compounds from allium sativum against EML4-ALK receptor. Research Journal of Pharmacy and Technology. 2017; 10(11): 3741-7.
20.    Ramjith US, Muhammed S. Molecular docking study of novel Imidazo [2, 1-b]-1, 3, 4 thiadiazole derivatives. Research Journal of Pharmacy and Technology. 2013;6(6): 688-94
21.    Menter DG, Ramsauer VP, Harirforoosh S, Chakraborty K, Yang P, Hsi L, Newman RA, Krishnan K. Differential effects of pravastatin and simvastatin on the growth of tumor cells from different organ sites. PloS One. 2011; 6(12).
22.    Kotamraju S, Willams CL, Kalyanaraman B. Statin-induced breast cancer cell death: role of inducible nitric oxide and arginase-dependent pathways. Cancer Research. 2007;67(15): 7386-94.

Recomonded Articles:

Research Journal of Pharmacy and Technology (RJPT) is an international, peer-reviewed, multidisciplinary journal.... Read more >>>

RNI: CHHENG00387/33/1/2008-TC                     
DOI: 10.5958/0974-360X 

56th percentile
Powered by  Scopus

SCImago Journal & Country Rank

Recent Articles


Not Available