Even though Ciclopirox (CPX) plays a critical role in the treatment of pancreatic, colorectal, and breast cancers, some side effects are attributable to CPX. Thus, determining the content of CPX in biological specimens is critical. The contribution of CPX to the activity of the intrinsic and Au-decorated BC2N nanotubes (BC2NNT) has been analyzed in this research by employing density functional theory estimations. According to the results, the gold decoration resulted in a noticeable improvement in BC2NNT toward CPX and increased value of BC2NNT sensing response from 9.3 to 307.1. Furthermore, a short recovery was allowed (approximately 1.12 sec) in order to desorb CPX from the Au@BC2NNT exterior. The CPX-Au@ BC2NNT interaction decreased in the aqueous solution, which led to a declined Au@BC2NNT sensing response from a value of 307.1 to 260.0. However, in accordance with our results, by employing the gold-doping process, one may transform BC2NNT into an appropriate sensor for CPX.