A DFT approach towards therapeutic potential of phosphorene as a novel carrier for the delivery of felodipine (cardiovascular drug)

Abstract

In this study, Density Functional Theory (DFT) calculations were performed to evaluate the efficiency of phosphorene as a carrier for delivery of felodipine. The felodipine drug, phosphorene carrier, and felodipinephosphorene complex properties at the ground and excited state were measured to determine the efficacy of phosphorene as a carrier of the cardiovascular drug. The felodipine drug interacts with phosphorene carrier by non-covalent weak interactions. The weak interactions between two components (i.e., phosphorene and felodipine) play a significant role in drug release at a specific targeted site. The excitation from HOMO to LUMO involves the transfer of charge from felodipine to phosphorene which is demonstrated by frontier molecular orbital analysis and further confirmed by Photo-physical results. The excited-state calculation of felodipinephosphorene complex at CAM-B3LYP/6-31G (d, p) demonstrated that lambda max was red-shifted in the gas phase and the solvent phase showed a blue shift. For 1-2 excited states of the felodipine-phosphorene complex, the photoinduced electron-transfer process (PET) was studied. Furthermore, the phosphorene carrier with positive (+1) and negative (-1) charges indicates surface charge analysis and form stable complex systems with felodipine. It is concluded that phosphorene can be used as a carrier for efficient drug-delivery of felodipine drugs.