Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations

Abstract

We have theoretically investigated the interaction between NU1025 PARP inhibitor with the graphene and boron nitride nanosheets in both gas and water phases. The highest calculated adsorption energy of −53.34 kJ/mol reveals that the NU1025 drug physically adsorbs on the nanosheets. The observed small values of recovery times exhibit that the drug simply removes from the nanosheets. The weak electrostatic interaction between the drug and nanosheets is confirmed using the theory of atoms in molecule studies. The molecular docking study in the NU1025-PARP-1 complex shows three hydrogen bonds which are mainly responsible for PARP-1 inhibition activity.