Effects of doping and functionalization on black phosphorus nanosheets for enhanced quercetin delivery

Abstract

Various nanoparticle-based drug delivery platforms have been developed to address the challenges of rapid degradation and immune clearance in cancer treatment while improving tumor-targeting efficiency. Among these, black phosphorus (BPH) has emerged as a promising multifunctional nanodrug platform. This study investigates the behavior of black phosphorus nanosheets doped with nickel, copper, and zinc atoms in the delivery of quercetin through molecular dynamics simulations. Moreover, the combined effects of doping and functionalization on drug adsorption and delivery processes were examined. The results suggested that the tendency for drug adsorption on the nanosheet surface primarily arises from π–π interactions. On the other hand, functionalization of the doped nanosheets significantly improves the adsorption of quercetin molecules. Specifically, we found that the average adsorption energy for pristine black phosphorus nanosheets is −203 kJ mol⁻¹, while functionalized black phosphorus nanosheets doped with nickel atoms show a significantly improved average adsorption energy of −257 kJ mol⁻¹. These findings, along with analysis of the radial distribution function, solvent-accessible surface area, and other molecular dynamics parameters, provide valuable insights, contributing to a deeper understanding of how modifications to black phosphorus nanosheets can optimize drug delivery systems for effective cancer therapy.