A DFT Study of Graphitic Carbon Nitride as Drug Delivery Carrier for Flutamide (Anticancer Drug)

Abstract

Graphitic carbon nitride ([Formula: see text]-C3N4) is the most efficient nanocarrier which is used in the delivery of many drugs. In this study, [Formula: see text]-C3N4 was used as a carrier for flutamide (anticancer drug) loading, and its effectiveness as a drug-delivery carrier for flutamide drug is explored. At ground and excited states, various calculations including noncovalent-interaction analysis (NCI) charge-decomposition analysis (CDA), electron localization function (ELF) analysis, Nonbonding-orbital analysis (NBO), dipole moment and bandgap of [Formula: see text]-C3N4, flutamide drug and [Formula: see text]-C3N4-flutamide complex ([Formula: see text]-C3N4-FLUT complex) were performed. The nitrogen atom of [Formula: see text]-C3N4 makes a weak van der Waals interaction with the oxygen and fluorine of flutamide anticancer drug, and these interactions were further illustrated by the NCI graph. These weak van der Waals interactions are helpful in drug-offloading from [Formula: see text]-C3N4 at its targeted-spot. The investigation of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) demonstrated that the charge was transferred from [Formula: see text]-C3N4 to flutamide drug. To further understand the phenomena of charge-transfer in the [Formula: see text]-C3N4-FLUT complex, CDA analysis was performed. The calculated [Formula: see text] of excited states of [Formula: see text]-C3N4-FLUT was blue-shifted by 25[Formula: see text]nm. The Photoinduced Electron Transfer (PET) process was fully described by the electron-hole theory, which demonstrated that the fluorescence-quenching may occur. Overall, it can be stated that the [Formula: see text]-C3N4 is a promising nanocarrier for use in drug delivery among other nanocarriers owing to their higher drug loading capability and low cytotoxicity.