Looking for a AKT inhibitor; From similarity search to molecular docking

Akt is identified as a protein kinase B (PKB) member of the Serin/Threonine kinase family. This protein isan oncogene that regulates growth, proliferation, cell survival, apoptosis, and glycogen metabolism.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 ofAKT can successfully overcome chemotherapy resistance in cancer patients.In this study, we used molecular docking for virtual screening of compounds similar to WFE (an inhibitor ofAKT) to find a compound with high-affinity binding to akt۱. At first, we performed a similarity search forWFE by enforcing the Lipinski rule of five filters. Then, we conducted molecular docking by “PyRx”software and ultimately used “lig plot” for analysis of dockings results.The results indicate that the compound with PubChem CID=۱۴۷۷۷۹۳۶۴ has the best energy binding from thecompound library (ΔG=-۱۲.۱). Therefore, this compound can be utilized as a potential inhibitor for moreresearch on cancer treatment.

کلیدواژه ها:

In-silico Drug design ، AKT inhibitor ، Virtual screening ، Cancer