Investigation of the interaction between anticancer drug ibrutinib and double-stranded DNA by electrochemical and molecular docking techniques

Ibrutinib is Bruton's tyrosine kinase inhibitor that is generally used in the treatment of lymphoma. The inves-tigation of anticancer drug -double-stranded DNA (dsDNA) interaction is a key issue for cancer treatment. In this study, electrochemical and molecular docking studies were realized to explain the interaction mechanism be-tween ibrutinib and dsDNA. Two interaction methods, including DNA biosensors and incubated solutions, were used in voltammetric studies. The interaction was evaluated based on the voltammetric responses of desoxy-guanosine and desoxyadenosine by differential pulse voltammetry in pH 4.70 acetate buffer. The influence of accumulation concentration and time of ibrutinib on the voltammetric responses of these electroactive dsDNA bases were performed. At dsDNA biosensor, the reproducibility results (RSD%) of peak currents of desoxy-guanosine and desoxyadenosine were found as 1.95 and 1.74, respectively. The dsDNA biosensor was kept in the range of 2.0 - 20.0 mu M of IBR solutions for 5 min. A molecular docking study revealed that binding an ibrutinib molecule with dsDNA suggests a groove-binding mode of interaction, and the dominating interaction force is hydrogen bonding.

Automated summary

This study investigated the interaction mechanism between ibrutinib and dsDNA using electrochemical and molecular docking studies. The results revealed that the interaction between ibrutinib and dsDNA is primarily through hydrogen bonding in a groove-binding mode.