Accession Number: pdtdbd00002

Details of the Target and Disease

Target Name : Dengue Type 2 Virus Non-structural Protein 1 (NS1)
Target Keywords : Dengue Type 2 Virus Non-structural Protein 1 (NS1), Flavivirus NS1, Dengue fever
Target Description :
The 11kb genome of DENV encodes a single polyprotein which is then proteolyticaly cleaved into three structural and seven nonstructural proteins. These ten viral proteins are capsid (C), premembrane (prM/M), envelope protein (E), NS1, NS2A, NS2B, NS3, NS4A, NS4B and NS5. The structural proteins are involved in structural formation of virus and non-structural proteins have their role in viral replication. The flavivirus NS1 protein bears certain interesting and peculiar properties as compared to nonstructural proteins encoded by other RNA viruses. NS1 of Dengue virus, a highly conserved glycoprotein of 46 kDa size, is found both intracellularly and extracellularly and sometimes also attached to cell surfaces. As NS1 is synthesized, it moves towards endoplasmic reticulum where it modifies into a homodimer of partial hydrophobic nature. NS1 remains confined to intracellular membranes that are presumed sites of viral RNA synthesis.

Target Sequence :
>4O6B:A/B|PDBID|CHAIN|SEQUENCE AHHHHHHSSGVDLGTENLYFQSNADSGCVVSWKNKELKCGSGIFITDNVHTWTEQYKFQPESPSKLASAIQKAHEEGICGIRSVTRLENLMWKQITPELNHILSENEVKLTIMTGDIKGIMQAGKRSLRPQPTELKYSWKTWGKAKMLSTESHNQTFLIDGPETAECPNTNRAWNSLEVEDYGFGVFTTNIWLKLKEKQDVFCDSKLMSAAIKDNRAVHADMGYWIESALNDTWKIEKASFIEVKNCHWPKSHTLWSNGVLESEMIIPKNLAGPVSQHNYRPGYHTQITGPWHLGKLEMDFDFCDGTTVVVTEDCGNRGPSLRTTTASGKLITEWCCRSCTLPPLRYRGEDGCWYGMEIRPLKEKEENLVNSLVTA

Disease Name : Dengue fever
Disease Description :
Flavivirus is a genus of viruses in the family Flaviviridae. This genus includes the West Nile virus, dengue virus, tick-borne encephalitis virus, yellow fever virus, Zika virus and several other viruses which may cause encephalitis. Flaviviruses are named from the yellow fever virus, the type virus for the family; the word flavus means "yellow" in Latin. The name yellow fever originated from its propensity to cause yellow jaundice in victims. Most of these viruses are transmitted by the bite from an infected arthropod (mosquito or tick) and hence, classified as arboviruses. Human infections with these viruses are typically incidental, as humans are usually unable to replicate the virus to high enough titers to reinfect the arthropods needed to continue the virus lifecycle – man is then a dead end host.
Disease Symptoms :

Symptoms, which usually begin four to six days after infection and last for up to 10 days, may include

  • Sudden, high fever
  • Severe headaches
  • Pain behind the eyes
  • Severe joint and muscle pain
  • Fatigue
  • Nausea
  • Vomiting
  • Skin rash, which appears two to five days after the onset of fever
  • Mild bleeding (such a nose bleed, bleeding gums, or easy bruising)
Target Related Dockings :
Dengue Type 2 Virus Non-structural Protein 1 (NS1)

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Dengue fever

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Details of the Plant and Ligand

Ligand Name : Zingerone
Systematic Names : Vanillylacetone; Zingerone; Zingiberone; 4-(4-Hydroxy-3-methoxyphenyl)butan-2-one; Gingerone
Molecular Formula : C11H14O3
Molecular Weight : g/mol
IUPAC Name : 4-(4-hydroxy-3-methoxyphenyl)butan-2-one
Canonical SMILES : CC(=O)CCC1=CC(=C(C=C1)O)OC
Ligand Description :

Zingerone, also called vanillylacetone, is a key component of the pungency of ginger. Zingerone is a crystalline solid that is sparingly soluble in water, but soluble in ether.

Zingerone is similar in chemical structure to other flavor chemicals such as vanillin and eugenol. It is used as a flavor additive in spice oils and in perfumery to introduce spicy aromas.

Fresh ginger does not contain zingerone; cooking the ginger transforms gingerol, which is present, into zingerone through a retro-aldol reaction (reversal of aldol addition).

Ginger compounds have been shown to be active against enterotoxigenic Escherichia coli heat-labile enterotoxin-induced diarrhea. This type of diarrhea is the leading cause of infant death in developing countries. Zingerone is likely the active constituent responsible for the antidiarrheal efficacy of ginger.

Other Related Plants :
NA
Ligand Related Dockings :
NA

Plant Name : Ginger
Alternative Names : Zingiberis Rhizoma, Zingiberaceae, Shen Jiang, Jamaican Ginger, African Ginger, Cochin Asian Ginger, இஞ்சி
Scientific Name : Zingiber officinale
Medicinal Parts : Rhizome
Plant Category : Vegetable
2° Metabolites (17/31) :
Bisabolene, Calcium, Carbohydrates, Cineol, Citral, Farnesene, Fat, Gingerol, Iron, Magnesium, Manganese, β-Phelladrene, Phenylpropanoid, Phosphorus, Potassium, β-Sesquiphellandrene, Sesquiterpenoids, Shogaol, Sodium, Vitamin B1, Vitamin B2, Vitamin B3, Vitamin B5, Vitamin B6, Vitamin B9, Vitamin C, Vitamin E, Zinc, Zingerone, Zingibain, Zingiberene
Phytochemical IDs : pdtdbl00097, pdtdbl00123, pdtdbl00185, pdtdbl00098, pdtdbl00092, pdtdbl00096, pdtdbl00095, pdtdbl00008, pdtdbl00009, pdtdbl00010, pdtdbl00011, pdtdbl00012, pdtdbl00013, pdtdbl00016, pdtdbl00017, pdtdbl00094, pdtdbl00093
Plant Keywords : Ginger, Zingiber officinale, Zingiberis Rhizoma, Zingiberaceae, Shen Jiang, Jamaican Ginger, African Ginger, Cochin Asian Ginger, இஞ்சி
Plant Description :
Ginger is used for Lowering cholesterol levels, Pain relief from arthritis, Digestive issues, Allergies, Bronchial constriction, Cold viruses, Parasites, Antiemetic (relief/ prevention of nausea), Anti-inflammatory, Expectorant Promotion of sweating, Sialagogue (stimulates flow of saliva), Stimulation of the gastrointestinal track, Carminative (release of flatulence), and External use as a stimulant. Ginger Root is not recommended for people who have gallstones.
Zingerone

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Ginger

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Details of Docking Evaluation

Docking Score : -46.22 kcal/mol
Number of Interactions : 4
Herbal Recipe :
Basically dengue patients need lots of fluids. Give warm ginger water as a reinforcement of the body and reduce the effects of nausea or upset stomach that often they experienced. In India, people typically mix the juice with honey and lemon or ginger to make it a bit more palatable for children.
Drug Action :
Zingerone exhibits potential activity against dengue fever by increasing the immunity of the body.
Author(s) : Members of PDTDB team.
Submitted Date : 06-Feb-2016
Docking Keywords : Dengue Type 2 Virus Non-structural Protein 1 (NS1), Flavivirus NS1, Dengue fever, Ginger, Zingerone
pdtdbd00002

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List of Information Sources

  1. http://dx.doi.org/10.2210/pdb4o6b/pdb
  2. https://en.wikipedia.org/wiki/Flavivirus
  3. http://www.realityviews.in/2010/08/dengue-fever-know-25-dengue-natural.html
  4. https://en.wikipedia.org/wiki/Zingerone
  5. https://pubchem.ncbi.nlm.nih.gov/compound/31211
  6. http://chem.sis.nlm.nih.gov/chemidplus/name/zingerone
  7. http://en.wikipedia.org/wiki/Ginger
  8. http://www.specialtyherbstore.com/fresh_raw_asian_jamaican_ginger_root_p/bhging.htm
  9. http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4135296/
  10. http://www.denguefever.org.in/treatment-of-dengue/diet-for-dengue-patient.htm
  11. http://www.diethealthclub.com/health-issues-and-diet/dengue-fever.html