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The p21-activated kinase-1 (PAK1) has emerged as a potential target for anticancer therapy. It is overexpressed in ovarian, breast and bladder cancers. This suggests that PAK1 may contribute to tumorigenesis. 4-azaindole derivatives are reported as potent PAK1 inhibitors. The present work deals with the molecular docking studies of 4-azaindoles with PAK1. Probable binding mode of these inhibitors has been identified by molecular modeling. Docking results indicated that hydrogen bonding interactions with Glu345 and Leu347 are responsible for governing inhibitor potency of the compounds. Additionally, Val284, Val328, Met344 and Leu396 were found to be accountable for hydrophobic interactions inside the active site of PAK1
목차
Abstract
1. Introduction
2. Methodology
2.1. Ligand Structure Preparation
2.2. Protein Structure Preparation
2.3. Molecular Docking
3. Results and Discussion
4. Conclusion
References
1. Introduction
2. Methodology
2.1. Ligand Structure Preparation
2.2. Protein Structure Preparation
2.3. Molecular Docking
3. Results and Discussion
4. Conclusion
References
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자료제공 : 네이버학술정보