Term Paper1 Essay

14135 WordsFeb 6, 201157 Pages
Table of Contents Abstract|| 2 Background: 2 Result: 2 Conclusion: 2 Background|| 2 Kinase inhibitor binding site: 3 Types of inhibitors: 4 Discovering new kinase inhibitor: 5 Tools: 7 PDB ID: 7 Method: 7 Procedure: 7 Result: 8 Fasta sequence: 8 Physiochemical properties: 9 Binding site 11 Docking results 12 Discussion: 75 Conclusion: 76 Reference: 77 Abstract|| Background: Deregulation of kinase activity has emerged as a major mechanism by which cancer cell evade normal physiological constraints on growth and survival. To the date approximately 80 inhibitors have been advanced to some stages of clinical trials. Here I am working on some small molecules kinase inhibitors and predicting the best docked molecule which we can be used for further analysis of clinical trials. Result: We performed molecular docking simulation with twelve different analoges of akt inhibitor (ligand), into the active site: [N416,D546,G548,I579,L456,453,553,K435,M481,557,F547,S550,V465,549] of the PROTEIN KINASE enzyme and the activity was inferred by inhibitory models. All ligands showed favorable interactions and most of them seemed to bind to hydrophobic amino acids serine in the p-loop. The inhibitory conformations were energetically and statistically favored. Conclusion: I demonstrated that in silico docking experiment can be effectively carried out to recognize the inhibitory models of 1s9i with inhibitor molecules. Interestingly I found that number of docked clusters with each ligand varies in the some range and conveys that the binding specificity of each inhibitor varies for 1S9I. I also identified that serine-550 of the enzyme plays an important role in hydrogen bonding with inhibitors. This residue can be considered to being an active site for anti-cancer drug design. Therefore, by

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