Accession Number: pdtdbd00003

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 :
pdtdbd00002
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 : Gallic acid
Systematic Names : Gallic acid; 3,4,5-Trihydroxybenzoic acid; 149-91-7; Gallate; Benzoic acid, 3,4,5-trihydroxy-; Gallic acid, tech.
Molecular Formula : C7H6O5
Molecular Weight : g/mol
IUPAC Name : 3,4,5-trihydroxybenzoic acid
Canonical SMILES : C1=C(C=C(C(=C1O)O)O)C(=O)O
Ligand Description :

Gallic acid is a colorless or slightly yellow crystalline compound obtained from nutgalls. It is used in photography, pharmaceuticals, and as an analytical reagent. Gallic acid is an odorless white solid. Sinks in water. Gallic acid is found in a number of land plants, such as the parasitic plant, Cynomorium coccineum, the aquatic plant, Myriophyllum spicatum, and the blue-green alga, Microcystis aeruginosa. Gallic acid is found both free and as part of hydrolyzable tannins.

Gallic acid is formed from 3-dehydroshikimate by the action of the enzyme shikimate dehydrogenase to produce 3,5-didehydroshikimate. This latter compound tautomerizes to form the redox equivalent gallic acid, where the equilibrium lies essentially entirely toward gallic acid because of the coincidentally occurring aromatization.
Other Related Plants :
Black Nightshade, Clove, Jamun, Mango, Pomegranate
Ligand Related Dockings :
NA
Plant Name : Eucalyptus
Alternative Names : Aetheroleum Eucalypti, Cineole, Oleum Eucalypti, Essence of Eucalyptus Rectifiee, Australian Fever Tree Leaf, Blue Gum, Eucalyptol, Fever Tree, Gum Tree, Red Gum, Stringy Bark Tree, நீலகிரித்தைலமரம், கற்பூரத்தைலமரம்
Scientific Name : Eucalyptus
Medicinal Parts : Leaf, Bark
Plant Category : Herb
2° Metabolites (26/30) :
α-Cymene, α-Phellandrene, α-Pinene, α-Terpinene, γ-Terpineol, Aromadendrene, Aromadendreno, Caffeic acid, Camphene, Chlorogenic acid, Ciminaldehyde, Citronellal, p-Cymene, D-Limonene, Ellagic acid, Eucaliptina, Eucalyptol, Fenchone, Ferulic acid, Gallic acid, Gentisic acid, Globulol, Hyperoside, Ledol, Pinocarveol, Quercetin, Quercitrin, Rutin, Tannins, Viridiflorol
Phytochemical IDs : pdtdbl00124, pdtdbl00050, pdtdbl00121, pdtdbl00148, pdtdbl00149, pdtdbl00070, pdtdbl00053, pdtdbl00120, pdtdbl00099, pdtdbl00055, pdtdbl00220, pdtdbl00089, pdtdbl00123, pdtdbl00147, pdtdbl00153, pdtdbl00081, pdtdbl00154, pdtdbl00150, pdtdbl00155, pdtdbl00151, pdtdbl00158, pdtdbl00038, pdtdbl00156, pdtdbl00157, pdtdbl00064, pdtdbl00152
Plant Keywords : Eucalyptus, Aetheroleum Eucalypti, Cineole, Oleum Eucalypti, Essence of Eucalyptus Rectifiee, Australian Fever Tree Leaf, Blue Gum, Eucalyptol, Fever Tree, Gum Tree, Red Gum, Stringy Bark Tree, நீலகிரித்தைலமரம், கற்பூரத்தைலமரம்
Plant Description :

Eucalyptus leaf is used for infections, fever, upset stomach, and to help loosen coughs. The leaf is also used for treating respiratory tract infections, whooping cough, asthma, pulmonary tuberculosis, osteoarthritis, joint pain (rheumatism), acne, wounds, poorly healing ulcers, burns, bacterial dysentery, ringworms, liver and gallbladder problems, loss of appetite, and cancer.

The exact chemical composition of an oil depends on the particular species from which it was extracted. Eucalyptus oil should not be taken by mouth or applied to the skin full-strength. It must be diluted for safety. The diluted oil is taken by mouth for pain and swelling (inflammation) of respiratory tract mucous membranes, coughs, bronchitis, sinus pain and inflammation, asthma, chronic obstructive pulmonary disease (COPD), and respiratory infections. It is also used as an expectorant to loosen coughs, antiseptic, fever reducer, and in vaporizer fluids. Other uses include treatment of wounds, burns, ulcers, and cancer.

Diluted eucalyptus oil is applied directly to the skin for pain and swelling of respiratory tract mucous membranes, joint pain, genital herpes, and nasal stuffiness. It is also used as an insect repellent.

In dentistry, eucalyptus oil is included in products used as sealers and solvents for root canal fillings.

In foods, dried eucalyptus leaf is used as a flavoring agent.

In manufacturing, eucalyptus oil is used as a fragrance in perfumes and cosmetics. It is also used as a mouthwash, antiseptic, liniment and ointment, and in toothpaste, cough drops, and lozenges.
Gallic acid

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Eucalyptus

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Details of Docking Evaluation

Docking Score : -33.38 kcal/mol
Number of Interactions : 8
Herbal Recipe :
The mixture of lemon oil and eucalyptus oil is effective in repelling mosquitoes. Both contain cineole, which has antiseptic and insect-repellent properties when applied to the skin. Mix lemon oil and eucalyptus oil in equal proportions and use it on exposed areas of your body.
Drug Action :
Eucalyptus applied to living tissue/skin to reduce the possibility of infection, sepsis, or putrefaction.
Author(s) : Members of PDTDB team.
Submitted Date : 8-Feb-2016
Docking Keywords : Dengue Type 2 Virus Non-structural Protein 1 (NS1), Flavivirus NS1, Dengue fever, Eucalyptus
pdtdbd00003

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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/Gallic_acid
  5. https://pubchem.ncbi.nlm.nih.gov/compound/370
  6. http://chem.sis.nlm.nih.gov/chemidplus/name/gallic%20acid
  7. http://en.wikipedia.org/wiki/Eucalyptus
  8. http://www.webmd.com/vitamins-supplements/ingredientmono-700-EUCALYPTUS.aspx?activeIngredientId=700&activeIngredientName=EUCALYPTUS&source=2
  9. http://articles.1mg.com/2015/08/21/natural-mosquito-repellants/
  10. http://www.straitstimes.com/singapore/what-repels-the-aedes-mozzie
  11. http://globetotting.com/top-tips-for-avoiding-dengue-fever/
  12. http://www.drugtodayonline.com/medical-news/latest/2263-eucalyptus-oil-destroys-dengue-carrying-mosquitoes-in-two-hours.html