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http://dx.doi.org/10.13160/ricns.2016.9.3.161

Molecular Docking Studies of p21-Activated Kinase-1 (PAK1) Inhibitors  

Balupuri, Anand (Department of Biomedical Sciences, College of Medicine, Chosun University)
Balasubramanian, Pavithra K. (Department of Biomedical Sciences, College of Medicine, Chosun University)
Cho, Seung Joo (Department of Cellular and Molecular Medicine, College of Medicine, Chosun University)
Publication Information
Journal of Integrative Natural Science / v.9, no.3, 2016 , pp. 161-165 More about this Journal
Abstract
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.
Keywords
PAK1, 4-azaindole; Cancer; Docking;
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