VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES OF QUERCETIN AGAINST BLUETONGUE VIRUS PROTEINS
|Vaddalamudi.Taranath1, Peddanna2 Kotha and Saigopal D V R1*
|Corresponding Author: Saigopal D V R,Department of Virology, Sri Venkateswara University, Tirupati, A.P., INDIA, E-mail: [email protected]|
|Received: 14 November 2013 Accepted: 23 November 2013|
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Bluetongue is major infectious disease ruminants caused by Bluetongue virus (BTV) is an icosahedral, non-enveloped virus belongs to the genus Orbivirus, family Reoviridae that contains 10 dsRNA genome segments within three concentric protein shells. For this reason, regulatory veterinarians have heightened their interest in this devastating disease. In the present study, we identified the action of Quercetin on 2BTV, 2JH8 and 1BVP proteins obtained from Protein Data Bank using docking studies and quercetin structure retrieved from Pubchem. The active sites were predicted in BTV proteins with CASTP server. Using protein structure, a flexible Docking study was performed between Quercetin and theoretically predicted active sites. The results indicated that amino acids are Arg98, Ser 97, Gln96 and Glu83 present in 2BTV and Thr10, Tyr11, Glu36, Ile23 1BVP proteins are core important for binding studies and these residues are having strong hydrogen bond interactions with Quercetin. We have investigated compound interactions and scoring parameters using GOLD docking package. From the docking studies, we also suggest that Arg98 in 2BTV protein domain and Thr10, Tyr11 were important residues in binding interactions. ADMET server predicted the Pharmalogical studies of quercetin, which shows the acceptable results.