Project titles for:
Project titles for: 2005-07
- Virtual Screening for Inhibitors against NS3 protease of dengue virus
- Virtual Screening of Tuberculosis Inhibitors
- Determination of Sequence Homology in Promoter region of drought and salt responsive genes in rice and/or cereals
- Designing of Nanobody against Dandruff which works under harsh conditions
- In silico Designing of Clinically Robust VHH antibody Against Rotavirus
- Phylogenetic Analysis of Bluetongue Virus using VP2 and VP7 genes
- Phylogenetic Analysis of Rotavirus using VP4 and VP7 gene segments
- Pharmacophore based Screening of HIV I Reverse Transcriptase Inhibitors
- Rice Genome Search for BAD -2 Homologous genes
- Putative functional annotation of genes near BAD-2 locus of rice chromosome 8
- Bioinformatics Web Tools
In the present study, a diversity set of 1,27,000 molecules was scanned using DOCK 6.1. and 53 hits of chemical compound were obtained, which docked into the NS3 Protease active site in first round of screening. Then in the second round of screening, dataset was refined by changing the parameters of docking and in this round 53 hits of the first round of screening were provided as a database for docking. So finally 12 hits were obtained in the final round out of 53, which docked at three of the five catalytic sites of NS3 protease. Out of the 12 chemical compounds obtained only three molecules docked at His-56, one molecule docked at Asp-71 where as the other eight bounded in the catalytic pocket of NS3 protease at Ala-162. These compounds can act as potential lead compounds. The active compounds found were polycyclic and nitrogen heterocyclic. Each molecule gave a good number of conformations showing the flexible behavior of the ligand. The total energy of receptor-ligand complexes in best fit mode has also been calculated.