Accession Number: pdtdbd00010

Details of the Target and Disease

Target Name : PDZ domain-containing protein GIPC2
Target Keywords : PDZ domain, GIPC2, PDZ domain protein GIPC2, Staphylococcus aureus
Target Description :
GIPC PDZ domain containing family, member 2 (GIPC2) is a protein that, in humans, is encoded by the GIPC2 gene. An important paralog of this gene is GIPC3.

Target Sequence :

Disease Name : Staphylococcus aureus
Disease Description :
Staphylococcus aureus is a gram-positive coccal bacterium that is a member of the Firmicutes, and is frequently found in the nose, respiratory tract, and on the skin. It is often positive for catalase and nitrate reduction. Although S. aureus is not always pathogenic, it is a common cause of skin infections such as abscesses, respiratory infections such as sinusitis, and food poisoning. Pathogenic strains often promote infections by producing potent protein toxins, and expressing cell-surface proteins that bind and inactivate antibodies. The emergence of antibiotic-resistant strains of S. aureus such as MRSA is a worldwide problem in clinical medicine.
Disease Symptoms :
Staphylococcus aureus can cause a range of illnesses, from minor skin infections, such as pimples, impetigo, boils, cellulitis, folliculitis, carbuncles, scalded skin syndrome, and abscesses, to life-threatening diseases such as pneumonia, meningitis, osteomyelitis, endocarditis, toxic shock syndrome, bacteremia, and sepsis. It is still one of the five most common causes of hospital-acquired infections and is often the cause of postsurgical wound infections.
Target Related Dockings :
PDZ domain-containing protein GIPC2

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Staphylococcus aureus

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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 : Kandankathiri
Alternative Names : Solanum Xanthocarpum, Kateli, Kandakarichunda, Kandankattiri, Indian Solanum, கண்டங்கத்திரி, முள்கத்திரி
Scientific Name : Solanum Indicum
Medicinal Parts : Fruit, Leaf, Root, Seed, Flower
Plant Category : Herb
2° Metabolites (4/20) :
Acetylcholine, Apigenin, Caffeic acid, Carpesterol, Chronogenic acid, Diosgenin, Fatty acid, Histamine, Isochlorogenic acid, Lanosterol, Neochronogenic acid, Potassium Nitrate, Quercetin, β-Sitosterol, Solamargine, Solanocarpidine, Solanocarpine, Solasodine, Solasonine, Tomatidenol
Phytochemical IDs : pdtdbl00105, pdtdbl00070, pdtdbl00038, pdtdbl00027
Plant Keywords : Kandankathiri, Solanum Indicum, Solanum Xanthocarpum, Kateli, Kandakarichunda, Kandankattiri, Indian Solanum, கண்டங்கத்திரி, முள்கத்திரி
Plant Description :
  1. Solanum xanthocarpum is useful in treating worms, cold, hoarseness of voice, fever, dysuria, enlargement of the liver, muscular pain, spleen and stone in the urinary bladder.
  2. Nasal administration of Solanum xanthocarpum is beneficial in migraine, asthma and headache.
  3. The juice of the berries is used in curing sore throat.
  4. The fumigation of Solanum xanthocarpum is helpful in piles.
  5. The herb is made to a paste and applied on swollen and painful joints to reduce the pain and swelling in arthritis.
  6. Roots and seeds are used as an expectorant in asthma, cough and pain in chest.
  7. The decoction of the root is given with honey, to treat cough.
  8. Its stem, flowers and fruits, being bitter and carminative, are used for relieving burning sensation in the feet.
  9. Solanum xanthocarpum fruits also facilitate seminal ejaculation, alleviate worms, itching, and fever and reduce fats.
  10. The fruit works as an aphrodisiac in males.
  11. The herb is helpful in treating respiratory disorders like bronchial asthma, cough and bronchitis
  12. Its seeds are helpful for treating irregular menstruation and dysmenorrheal in females.

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Details of Docking Evaluation

Docking Score : -42.86 kcal/mol
Number of Interactions : 7
Herbal Recipe :

Mix a small quantity (tea spoon) of powdered dry Solanum indicum fruit with honey or hot water and take orally twice a day.

Heat Solanum indicum root in water until it boils and filter it. Mix 1 ounce of filtered extract with a small quantity of powdered Piper Longum and honey and take orally twice a day.

Drug Action :
Solanum indicum has antibacterial activity against gram positive strain Staphylococcus aureus.
Author(s) : Members of PDTDB team.
Submitted Date : 5-Mar-2016
Docking Keywords : PDZ domain, GIPC2, PDZ domain protein GIPC2, Staphylococcus aureus, Solanum Indicum, Quercetin

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List of Information Sources