Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer

Abstract

The present study is designed to explore the potential application of graphitic carbon nitride (g-C3N4) for an anti-cancer Lonidamine drug-delivery by using DFT B3LYP/6-31G** level of theory. We have investigated the efficacy of g-C3N4 molecule as a carrier by calculating electronic, geometric, and excited-state properties of g-C3N4, lonidamine drug (LND), and g-C3N4-Lonidamine (g-C3N4-LND complex). The adsorption energy of g-C3N4-LND is about −0.40 eV. The adsorption energy value suggested the stability of g-C3N4-LND complex. The increased value of dipole moment for complex system is relatively useful for the solubility of the complex. After complex-formation, this rise in hydrophilicity in living systems proves to be beneficial for drug transfer. Through non-covalent interaction-analysis (NCI analysis), the nature of interaction among g-C3N4 and Lonidamine in the g-C3N4-LND was studied. The results of NCI analysis suggested that weak interaction-forces exist in the g-C3N4-LND complex. At the target site, these weak interactions are helpful for an easy off-loading of the LND from the g-C3N4. Furthermore, HOMO-LUMO analysis shows that during HOMO-LUMO excitation, the process of charge-transfer occurs from lonidamine to g-C3N4. For the g-C3N4-LND complex, excited-state calculations show that λmax showed blue-shift of 25 nm in the gas, and in the solvent (water) this λmax was blue shifted by 4 nm. Interestingly, theoretically calculated spectra are close to experimental spectra. Based on electron-hole theory, the photoinduced electron transfer (PET) process is explored for the first-five excited states. Moreover, g-C3N4 with both anionic (−1) and cationic (+1) states forms stable complexes with lonidamine drug and shows negligible changes in structures. Overall, it is stated that the g-C3N4 possesses a significant potential to be used as a vehicle for lonidamine drug delivery in cancer treatment. This research will also provide a channel for further investigation of other 2D (two-dimensional) materials in the field of drug delivery.