Accession Number: pdtdbd00006

Details of the Target and Disease

Target Name : Human Estrogen Receptor Alpha
Target Keywords : Human estrogen receptor alpha, Estrogen, Breast cancer
Target Description :
Estrogen receptor alpha (ERα), also known as NR3A1 (nuclear receptor subfamily 3, group A, member 1), is one of two main types of estrogen receptor, a nuclear receptor that is activated by the sex hormone estrogen. In humans, ERα is encoded by the gene ESR1 (EStrogen Receptor 1). The estrogen receptor (ER) is a ligand-activated transcription factor composed of several domains important for hormone binding, DNA binding, and activation of transcription. Alternative splicing results in several ESR1 mRNA transcripts, which differ primarily in their 5-prime untranslated regions. The translated receptors show less variability.

Target Sequence :
>2IOK:A/B|PDBID|CHAIN|SEQUENCE SKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTS

Disease Name : Breast Cancer
Disease Description :
Cancer starts when cells begin to grow out of control. Cells in nearly any part of the body can become cancer, and can spread to other areas of the body. Breast cancer usually starts off in the inner lining of milk ducts or the lobules that supply them with milk. A malignant tumor can spread to other parts of the body. A breast cancer that started off in the lobules is known as lobular carcinoma, while one that developed from the ducts is called ductal carcinoma. The vast majority of breast cancer cases occur in females.
Disease Symptoms :

The first symptoms of breast cancer are usually an area of thickened tissue in the woman's breast, or a lump. The majority of lumps are not cancerous; however, women should get them checked by a health care professional.

Signs of breast cancer may include a lump in the breast, a change in breast shape, dimpling of the skin, fluid coming from the nipple, or a red scaly patch of skin. In those with distant spread of the disease, there may be bone pain, swollen lymph nodes, shortness of breath, or yellow skin. Risk factors for developing breast cancer include: female sex, obesity, lack of physical exercise, drinking alcohol, hormone replacement therapy during menopause, ionizing radiation, early age at first menstruation, having children late or not at all, older age, and family history.

Target Related Dockings :
Human Estrogen Receptor Alpha

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Breast Cancer

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Details of the Plant and Ligand

Ligand Name : Quercetin
Systematic Names : Quercetin; Sophoretin; Meletin; Xanthaurine; Quercetine
Molecular Formula : C15H10O7
Molecular Weight : g/mol
IUPAC Name : 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Canonical SMILES : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
Ligand Description :

Quercetin is a plant pigment (flavonoid). It is found in many plants and foods, such as red wine, onions, green tea, apples, berries, Ginkgo biloba, St. John's wort, American elder, and others. Buckwheat tea has a large amount of quercetin. People use quercetin as a medicine.

Quercetin is used for treating conditions of the heart and blood vessels including “hardening of the arteries” (atherosclerosis), high cholesterol, heart disease, and circulation problems. It is also used for diabetes, cataracts, hay fever, peptic ulcer, schizophrenia, inflammation, asthma, gout, viral infections, chronic fatigue syndrome (CFS), preventing cancer, and for treating chronic infections of the prostate. Quercetin is also used to increase endurance and improve athletic performance.

Quercetin is a polyphenolic flavonoid with potential chemopreventive activity. Quercetin, ubiquitous in plant food sources and a major bioflavonoid in the human diet, may produce antiproliferative effects resulting from the modulation of either EGFR or estrogen-receptor mediated signal transduction pathways. Although the mechanism of action of action is not fully known, the following effects have been described with this agent in vitro: decreased expression of mutant p53 protein and p21-ras oncogene, induction of cell cycle arrest at the G1 phase and inhibition of heat shock protein synthesis. This compound also demonstrates synergy and reversal of the multidrug resistance phenotype, when combined with chemotherapeutic drugs, in vitro. Quercetin also produces anti-inflammatory and anti-allergy effects mediated through the inhibition of the lipoxygenase and cyclooxygenase pathways, thereby preventing the production of pro-inflammatory mediators.

Other Related Plants :
Ligand Related Dockings :

Plant Name : Onion
Alternative Names : Shallot, வெங்காயம்
Scientific Name : Allium cepa
Medicinal Parts : Bulb
Plant Category : Vegetable, Herb
2° Metabolites (10/25) :
Anthocyanins, Calcium, Carbohydrates, Cepaenes, Fat, Fluoride, Iron, Kaempferol, Magnesium, Manganese, Phosphorus, Potassium, Protein, Quercetin, Sodium, Thiosulfinates, Vitamin B1, Vitamin B2, Vitamin B3, Vitamin B5, Vitamin B6, Vitamin B9, Vitamin C, Water, Zinc
Phytochemical IDs : pdtdbl00087, pdtdbl00063, pdtdbl00038, pdtdbl00008, pdtdbl00009, pdtdbl00010, pdtdbl00011, pdtdbl00012, pdtdbl00013, pdtdbl00016
Plant Keywords : Onion, Allium cepa, Shallot, வெங்காயம்
Plant Description :
  1. Onion is used for treating digestion problems including loss of appetite, upset stomach, and gallbladder disorders; for treating heart and blood vessel problems including chest pain (angina) and high blood pressure; and for preventing “hardening of the arteries” (atherosclerosis). It is also used for treating sore mouth and throat, whooping cough, bronchitis, asthma, dehydration, intestinal gas, parasitic worms, and diabetes. Some people use it as a diuretic to increase urine output.
  2. Onion is applied directly to the skin for insect bites, wounds, light burns, boils, warts, and bruises.
  3. In foods, onion is used in many recipes.
  4. Many research investigation proves onion can be used to cure Stomach Cancer, Lung Cancer, Bladder Cancer, Colorectal Cancer, Breast Cancer, Ovarian Cancer, Brain Cancer, Bone Health, Diabetes, Coronary Heart Disease, Morphine Withdrawal, Immunosuppression, HIV, Cataracts.
  5. In manufacturing, the oil is used to flavor foods.
Quercetin

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Onion

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Details of Docking Evaluation

Docking Score : -47.84 kcal/mol
Number of Interactions : 5
Herbal Recipe :
Each morning before eating or drinking anything else drink a full Turkish glass of onion juice. It is normal to burn a little when going down and it will also tend to upset your stomach for several minutes. The worse your reaction, the more you need the treatment - so be strong in your conviction to continue. Nothing to eat or drink for one hour afterwards. Repeat this treatment for at least forty days, longer if necessary.
Drug Action :

In scientific studies, organosulfur compounds prevent the development of cancers by detoxifying carcinogens and halting cancer cell growth. These garlic and onion phytochemicals are also anti-angiogenic, which means that they can prevent tumors from obtaining a blood supply to fuel their growth.

In studies of breast cancer cells, garlic and onion phytochemicals have caused cell death or halted cell division, preventing the cancer cells from multiplying.

Author(s) : Members of PDTDB team.
Submitted Date : 11-Feb-2016
Docking Keywords : Human estrogen receptor alpha, Estrogen, Breast cancer, Onion, Quercetin
pdtdbd00006

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List of Information Sources

  1. http://dx.doi.org/10.2210/pdb2iok/pdb
  2. https://en.wikipedia.org/wiki/Estrogen_receptor_alpha
  3. http://www.ncbi.nlm.nih.gov/pubmed/14973389
  4. http://mappingignorance.org/2012/12/18/targeting-breast-cancer-in-a-surprising-way/
  5. https://en.wikipedia.org/wiki/Breast_cancer
  6. http://www.medicalnewstoday.com/articles/37136.php
  7. https://en.wikipedia.org/wiki/Quercetin
  8. https://pubchem.ncbi.nlm.nih.gov/compound/5280343
  9. http://chem.sis.nlm.nih.gov/chemidplus/name/quercetin
  10. http://www.webmd.com/vitamins-supplements/ingredientmono-294-quercetin.aspx?activeingredientid=294&activeingredientname=quercetin
  11. https://en.wikipedia.org/wiki/Onion
  12. http://www.webmd.com/vitamins-supplements/ingredientmono-643-ONION.aspx?activeIngredientId=643&activeIngredientName=ONION&source=2
  13. http://research.ijcaonline.org/volume67/number25/pxc3887073.pdf
  14. http://www.brokenearth.org/cancer/
  15. https://www.drfuhrman.com/library/anti-cancer-foods-onions-garlic.aspx