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In Silico Analysis to Compare the Effectiveness of Assorted Drugs Prescribed for Swine flu in Diverse Medicine Systems.

Raja K, Prabahar A, Selvakumar S, Raja TK - Indian J Pharm Sci (2014)

Bottom Line: Docking results showed interaction between the proteins individually into selected ligands, except for gelsemine and vitamin E no interactions were shown.The best docking simulation was reported by vitamin C interacting through six hydrogen bonds into proteins hemagglutinin and neuraminidase with binding energies -4.28 and -4.56 kcal/mol, respectively.In silico docking studies thus recommend vitamin C to be more effective against H1N1.

View Article: PubMed Central - PubMed

Affiliation: Departments of Plant Molecular Biology and Biotechnology, Centre for Plant Molecular Biology, Tamil Nadu Agricultural University, Coimbatore-641 003, India.

ABSTRACT
The genome of the virus H1N1 2009 consists of eight segments but maximum number of mutations occurs at segments 1 and 4, coding for PB2 subunit of hemagglutinin. Comparatively less number of mutations occur at segment 6, coding for neuraminidase. Two antiviral drugs, oseltamivir and zanamivir are commonly prescribed for treating H1N1 infection. Alternate medical systems do compete equally; andrographolide in Siddha and gelsemine in Homeopathy. Recent studies confirm the efficacy of eugenol from Tulsi and vitamins C and E against H1N1. As the protein structures are unavailable, we modeled them using Modeller by identifying suitable templates, 1RUY and 3BEQ, for hemagglutinin and neuraminidase, respectively. Prior to docking simulations using AutoDock, the drug likeness properties of the ligands were screened using in silico techniques. Docking results showed interaction between the proteins individually into selected ligands, except for gelsemine and vitamin E no interactions were shown. The best docking simulation was reported by vitamin C interacting through six hydrogen bonds into proteins hemagglutinin and neuraminidase with binding energies -4.28 and -4.56 kcal/mol, respectively. Furthermore, vitamin C showed hydrophobic interactions with both proteins, two bonds with Arg119, Glu120 of HA, and one bond with Arg74 of NA. In silico docking studies thus recommend vitamin C to be more effective against H1N1.

No MeSH data available.


Related in: MedlinePlus

Representation of docking interaction between vitamin C and neuraminidase.Molecular interaction between vitamin C and neuraminidase through hydrogen bonds.
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Figure 3: Representation of docking interaction between vitamin C and neuraminidase.Molecular interaction between vitamin C and neuraminidase through hydrogen bonds.

Mentions: Docking simulation of vitamin C interacts into NA confirms the formation of maximum number of hydrogen bonds, six in total (fig. 3). This is similar to vitamin C–HA simulation complex. Half of the total hydrogen bonds are formed between the backbone oxygen atoms of the ligand with ARG74 of three different chains of NA and the remaining three hydrogen atoms run between the ligand to ASP69 residue on two different chains and GLU37 of NA. Number of distinct conformational clusters reported is 7 out of 50 runs. The favored structure identified is the #1 ranked conformer from the cluster-1 of the complex that repeats 23 times out of 50 runs. The best-ranked binding energy of this complex is estimated to be -4.56 kcal/mol (Table 4) with cluster RMSD and reference RMSD 0.34 and 15.28, respectively.


In Silico Analysis to Compare the Effectiveness of Assorted Drugs Prescribed for Swine flu in Diverse Medicine Systems.

Raja K, Prabahar A, Selvakumar S, Raja TK - Indian J Pharm Sci (2014)

Representation of docking interaction between vitamin C and neuraminidase.Molecular interaction between vitamin C and neuraminidase through hydrogen bonds.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4007250&req=5

Figure 3: Representation of docking interaction between vitamin C and neuraminidase.Molecular interaction between vitamin C and neuraminidase through hydrogen bonds.
Mentions: Docking simulation of vitamin C interacts into NA confirms the formation of maximum number of hydrogen bonds, six in total (fig. 3). This is similar to vitamin C–HA simulation complex. Half of the total hydrogen bonds are formed between the backbone oxygen atoms of the ligand with ARG74 of three different chains of NA and the remaining three hydrogen atoms run between the ligand to ASP69 residue on two different chains and GLU37 of NA. Number of distinct conformational clusters reported is 7 out of 50 runs. The favored structure identified is the #1 ranked conformer from the cluster-1 of the complex that repeats 23 times out of 50 runs. The best-ranked binding energy of this complex is estimated to be -4.56 kcal/mol (Table 4) with cluster RMSD and reference RMSD 0.34 and 15.28, respectively.

Bottom Line: Docking results showed interaction between the proteins individually into selected ligands, except for gelsemine and vitamin E no interactions were shown.The best docking simulation was reported by vitamin C interacting through six hydrogen bonds into proteins hemagglutinin and neuraminidase with binding energies -4.28 and -4.56 kcal/mol, respectively.In silico docking studies thus recommend vitamin C to be more effective against H1N1.

View Article: PubMed Central - PubMed

Affiliation: Departments of Plant Molecular Biology and Biotechnology, Centre for Plant Molecular Biology, Tamil Nadu Agricultural University, Coimbatore-641 003, India.

ABSTRACT
The genome of the virus H1N1 2009 consists of eight segments but maximum number of mutations occurs at segments 1 and 4, coding for PB2 subunit of hemagglutinin. Comparatively less number of mutations occur at segment 6, coding for neuraminidase. Two antiviral drugs, oseltamivir and zanamivir are commonly prescribed for treating H1N1 infection. Alternate medical systems do compete equally; andrographolide in Siddha and gelsemine in Homeopathy. Recent studies confirm the efficacy of eugenol from Tulsi and vitamins C and E against H1N1. As the protein structures are unavailable, we modeled them using Modeller by identifying suitable templates, 1RUY and 3BEQ, for hemagglutinin and neuraminidase, respectively. Prior to docking simulations using AutoDock, the drug likeness properties of the ligands were screened using in silico techniques. Docking results showed interaction between the proteins individually into selected ligands, except for gelsemine and vitamin E no interactions were shown. The best docking simulation was reported by vitamin C interacting through six hydrogen bonds into proteins hemagglutinin and neuraminidase with binding energies -4.28 and -4.56 kcal/mol, respectively. Furthermore, vitamin C showed hydrophobic interactions with both proteins, two bonds with Arg119, Glu120 of HA, and one bond with Arg74 of NA. In silico docking studies thus recommend vitamin C to be more effective against H1N1.

No MeSH data available.


Related in: MedlinePlus