Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach

摘要

In the current study, for the first time; the drug loading efficacy of graphitic-carbon nitride (g-C3N4) for an anticancer drug, cisplatin was evaluated. To explore the effectiveness of g-C3N4 as a drug-delivery system, some important properties of cisplatin drug, g-C3N4 carrier, and g-C3N4-cisplatin complex were calculated at ground state and excited state. The cisplatin drug prefers to interact via H atoms to the N atoms of g-C3N4 carrier with an adsorption energy of about -1.25 eV. The type of interactions between g-C3N4 carrier molecule and cisplatin drug are visualized with the help of non-covalent interaction (NCI) analysis which demonstrated the presence of weak non-covalent interactions. These weak interactions between cisplatin drug and g-C3N4 carrier play a key role in drug-offloading at the target site. The charge-transfer process was studied with the help of HOMO-LUMO analysis and further supported by charge-decomposition analysis (CDA). Furthermore, excited-state calculations for g-C3N4-cisplatin complex revealed that λmax is red-shifted by 154 nm in the gaseous phase, and the inclusion of water results in the blue shift of λmax. Interestingly, by comparing theoretical and experimental spectra, it was found that our theoretical spectra in the solvent phase are in close agreement with experimental results. The photoinduced electron-transfer (PET) process and its effect on fluorescence phenomena, was investigated for different excited-states of g-C3N4-cisplatin complex with the help of electron-hole theory. Moreover, g-C3N4