LAUSR

Abstract Dual delivery of Doxorubicin (DOX) and Paclitaxel (PTX) anticancer drug molecules with boron nitride (BN) and phosphorene (PH) nanosheets are investigated using molecular dynamics (MD) simulation. Several quantities are employed to examine the adsorption mechanism of DOX and PTX on the carriers. The obtained results indicate that the drug molecules spontaneously move toward the carriers and form stable complexes. In the interaction of the drugs and BN, the contribution of van der Walls (vdW) is higher than electrostatic energy which can be related to the formation of strong π–π interactions between the drugs and the carrier. Moreover, in the same manner, in the adsorption of drugs on the PH surface, the role of vdW interaction is more than electrostatic energy. Moreover, the oxidative properties of BN and PH nanosheets are examined. The obtained results indicated that the diffusion coefficient values of PTX and DOX molecules in the presence of hydroxyl groups are increased, which can attribute to the blocking effect of functional groups. Communicated by Ramaswamy H. Sarma