Potential Inhibitors of The OTUB۱ Catalytic Site to Develop an Anti-Cancer Drug Using In-Silico Approaches

Background: Cancer continues worldwide. It has been reported that OTUB۱, a cysteine protease, plays a critical role in a variety of tumors and is strongly related to tumor proliferation, migration, and clinical prognosis by its functions on deubiquitination. Drug advances continue against new therapeutic targets. In this study we used OTUB۱ to develop a specific pharmacological treatment to regulate deubiquitination by OTUB۱. The aim of this research is to regulate OTUB۱ functions. Methods: By molecular docking in a specific potential OTUB۱ interaction site between Asp۸۸, Cys۹۱, and His۲۶ amino acids, using a chemical library of over ۵۰۰,۰۰۰ compounds, we selected potential inhibitors of the OTUB۱ catalytic site. Results: Ten compounds (OT۱ - OT۱۰) were selected by molecular docking to develop a new anti-cancer drug to decrease OTUB۱ functions in cancer processes. Conclusions: OT۱ – OT۱۰ compounds could be interacting in the potential site between Asp۸۸, Cys۹۱, and His۲۶۵ amino acids in OTUB۱. This site is necessary for the deubiquitinating function of OTUB۱. Therefore, this study shows another way to attack cancer.

Keywords:

Anti-cancer , Dub inhibitor , Molecular docking , OTUB۱.