In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is investigated using the density functional theory (DFT) technique to calculate various physiochemical characteristics such as dipole moment, bandgap, and chemical reactivity-descriptors for HPT, GRP and HPT@GRP complex. The non-covalent-interaction (NCI) plot indicated that GRP and HPT have weak interaction force, which is fundamental for the drug's noticeable offloading from the GRP carrier at its target location. According to frontier molecular orbital analysis, the highest occupied molecular orbital (HOMO) of HPT distributes the charge to the GRP, the lowest unoccupied molecular orbital (LUMO) during excitation. Charge transfer is further supported by charge-decomposition-analysis, which interprets the extensive overlap between HPT and GRP orbitals. In the case of the gas phase, the λ max of the HPT@GRP-complex is redshifted by 9 nm from GRP. In the solvent phase, the λ max value is also redshifted. These theoretically calculated spectra also match experimentally observed spectra rather well. The PET (photoinduced electron-transfer) method and electron-hole theory were used for the graphical explication of distinct excited states. The photoinduced electron transfer (PET) mechanism interprets fluorescence dimming because of interaction. Furthermore, GRP with cationic (+1) and anionic (-1) charge states (GRP+1/-1) showed minor structural disfigurement and formed stable HPT complexes. In the current study, HRP is loading and unloading on GRP very effectively, that can potentially be used in the oncology field. Due to this theoretical study, researchers will be interested in looking at other 2D nanomaterials for drug delivery applications.
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