Exploration of phosphorene as doxorubicin nanocarrier: An atomistic view from DFT calculations and MD simulations

Potential capability of phosphorene nanosheet (PNS) as doxorubicin (DOX) nanocarrier was investigated using density functional theory (DFT) method and molecular dynamics (MD) simulations. Both DFT calculations and MD simulations revealed that the DOX molecule is adsorbed horizontally onto the PNS surface with the nearest interaction distance of 2.5 Å. The binding energy of DOX is predicted to be about − 49.5 kcal.mol−1, based on the DFT calculations. After DOX adsorption, the Eg value of PNS remains almost constant in both gas and solvent phases. The dynamical behavior of PNS-DOX was studied at T = 298, 310, and 326 K that reminiscent of room temperature, body temperature, and temperature of tumor after exposure to 808 nm laser radiation, respectively. The diffusion coefficient values of DOX molecule are proportional to temperature. We found that PNS can hold a high amount of DOX on both sides of its surface (66% in weight). MD simulations showed that the dynamical behavior of simulated systems are not affected by pH variances. [Display omitted] •The DOX is adsorbed on the PNS horizontally with Eads of − 49.5 kcal.mol−1.•The Eg of PNS remains almost constant after adsorption.•DOX is more capable to interact with PNS at 298 K and possesses a longer half-life.•PNS can hold a high amount of DOX on both sides of its surface (66% in weight).