Accession Number: pdtdbd00005

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

Click the image to enlarge


Breast Cancer

Click the image to enlarge

Details of the Plant and Ligand

Ligand Name : Guajadial
Systematic Names : Guajadial
Molecular Formula : C30H34O5
Molecular Weight : g/mol
IUPAC Name : NA
Canonical SMILES : CC1(CC2C1CCC3(C(CCC2=C)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)C)C
Ligand Description :
Guajadial is a novel caryophyllene-based meroterpenoid present in the Leaves of Psidium guajava (guava).
Other Related Plants :
NA
Ligand Related Dockings :
NA

Plant Name : Guava
Alternative Names : Kuawa, Guava Maroon, Guava of Peru, கொய்யாப்பழம்
Scientific Name : Psidium guajava
Medicinal Parts : Fruit, Root, Leaf
Plant Category : Fruit
2° Metabolites (23/43) :
Amritoside, Arabinose ester, Argamolic acid, Avicularin, Calcium, Carbohydrates, β-Carotene, Crataegolic acid, Fat, Gallocatechin, Guaijaverin, Guajadial, Iron, Lauric acid, Leucocyanidin, Linoleic acid, Luteioic acid, Lycopene, Magnesium, Manganese, Myristic acid, Oleic acid, Palmitic acid, Phosphorus, Potassium, Psidial A, Psiguadials A, Psiguadials B, Psiguadials C, Psiguadials D, Sodium, Stearic acid, Vitamin A, Vitamin B1, Vitamin B2, Vitamin B3, Vitamin B5, Vitamin B6, Vitamin B9, Vitamin C, Vitamin E, Vitamin K, Zinc
Phytochemical IDs : pdtdbl00036, pdtdbl00035, pdtdbl00030, pdtdbl00037, pdtdbl00219, pdtdbl00031, pdtdbl00002, pdtdbl00034, pdtdbl00006, pdtdbl00032, pdtdbl00033, pdtdbl00022, pdtdbl00023, pdtdbl00015, pdtdbl00008, pdtdbl00009, pdtdbl00010, pdtdbl00011, pdtdbl00012, pdtdbl00013, pdtdbl00016, pdtdbl00017, pdtdbl00018
Plant Keywords : Guava, Psidium guajava, Kuawa, Guava Maroon, Guava of Peru, கொய்யாப்பழம்
Plant Description :
Guava is used for dyspepsia, edema, swelling, dizziness, nausea, nervousness, HIV, skin conditions, colic, diarrhea, diabetes, headaches, heal deep cuts, toothache, cough, cataracts, high cholesterol, heart disease, and cancer. It also have demonstrated pharmacological activity as antibacterial, antioxidant, antispasmodic, anti-inflammatory, anti-anemic, dysentery, acute gastrointestinal inflammation, hemostatic and sedative.
Guajadial

Click the image to enlarge


Guava

Click the image to enlarge

Details of Docking Evaluation

Docking Score : -44.13 kcal/mol
Number of Interactions : 4
Herbal Recipe :

Dry the tender guava leaves and crush them into a powder. Add 1 tablespoon of crushed guava leaves to a cup of hot water. Cover the cup letting it steep for 5 minutes Now strain it and enjoy drinking it.

The fruit, leaves, and juice are also used as medicine. Consumption can be of your choice, whether it is smoothies, salads or tea it is totally up to you.

Drug Action :
Guajadial reduces the tumor growth and stimulate uterus proliferation, as well as their in silico docking similarity to tamoxifen, suggest that these compounds may act as Selective Estrogen Receptors Modulators (SERMs), therefore holding significant potential for anticancer therapy.
Author(s) : Members of PDTDB team.
Submitted Date : 11-Feb-2016
Docking Keywords : Human estrogen receptor alpha, Estrogen, Breast cancer, Guava, Guajadial
pdtdbd00005

Click the image to enlarge

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://pubchem.ncbi.nlm.nih.gov/compound/46197930
  8. http://www.chemfaces.com/natural/Guajadial-CFN97539.html
  9. http://en.wikipedia.org/wiki/Guava
  10. http://www.medicinalplants-pharmacognosy.com/herbs-medicinal-plants/guava/
  11. http://www.ncbi.nlm.nih.gov/pubmed/24438525
  12. http://scialert.net/fulltext/?doi=rjmp.2011.432.442&org=10
  13. https://www.organicfacts.net/health-benefits/fruit/health-benefits-of-guava.html
  14. http://www.explorehealthyfood.com/top-10-health-benefits-of-guava-and-guava-leaves/