1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Looking for a AKT inhibitor; From similarity search to molecular docking
Paper ID : 1422-ICB10
Authors:
Mozhgan Samiepour *
Bioinformatic department, Zist Pardazesh institute, Isfahan, Iran.
Abstract:
Abstract
Akt is identified as a protein kinase B (PKB) member of the Serin/Threonine kinase family. This protein is an oncogene that regulates growth, proliferation, cell survival, apoptosis, and glycogen metabolism [1]. Overexpressed AKT is observed in many human cancers such as ovarian, lung, and pancreatic cancers. Thus, AKT can be considered a therapeutic target for cancer.Recent studies have shown that chemical inhibitors of AKT can successfully overcome chemotherapy resistance in cancer patients [2].
In this study, we used molecular docking for virtual screening of compounds similar to WFE [3] (an inhibitor of AKT) to find a compound with high-affinity binding to akt1. At first, we performed a similarity search for WFE by enforcing the Lipinski rule of five filters. Then, we conducted molecular docking by “PyRx” software [4] and ultimately used “lig plot” for analysis of dockings results.
The results indicate that the compound with PubChem CID=147779364 has the best energy binding from the compound library (ΔG=-12.1). Therefore, this compound can be utilized as a potential inhibitor for more research on cancer treatment.
Keywords:
Key words: In-silico Drug design; AKT inhibitor; Virtual screening; Cancer
Status : Paper Accepted (Poster Presentation)