Despite the significant role of ciclopirox as a novel anticancer agent to treat various cancers
such as breast, liver, colorectal and bladder, it has some adverse effects and poor solubility
in water. Hence, the enhancement of ciclopirox polarity is crucial in biological systems. In
this work, the effect of selenium decoration on the interaction of ciclopirox drug molecule
with B 12 N 12 was investigated using density functional theory (DFT) calculations. Based
on structural analysis, Cdouble bondO group of ciclopirox was chemisorbed on the boron …