DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

Abstract

2D nanocarriers particularly graphitic carbon nitride (g-C3N4) have shown its momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs owing to its excellent compatibility and nontoxic nature. In current study, DFT/TD-DFT evaluation is performed for a cardiovascular drug levosimendan, g-C3N4 carrier and their complex g-C3N4-levosimendan at CAMB3LYP/6-31G (++) ** with a high precision of 0.1 eV in charge transfer. To study the nature of the complex different parameters such as non-covalent interaction analysis, density of states, charge decomposition analysis, natural bonding orbital analysis, electrostatic potential and UV–Visible spectra are investigated. The BSSE corrected adsorption energy of complex has confirmed an exothermic reaction indicating successful adsorption of levosimendan on g-C3N4 while solvation energy has described a good solubility index and stability for the complex. All the chemical reactivity parameters indicate a favorable complex having a potential of preferential targeting to the heart tissue. Dipole moment shows a significant increase for complex indicating its high solubility in water while NBO studies has signified the more pronounced interactions where the E value is larger for levosimendan and g-C3N4 which is further supported by ELF and ESP plots. Moreover, less distortion of bonds has been seen with +1 and −1 charges on the surface of g-C3N4-levosimendan-complex. PET based on electron-hole theory specifies g-C3N4 as a chelator while levosimendan as a fluorophore in the g-C3N4-levosimendan complex (also confirmed by UV–Visible results). All the results are in a good support of the complex which signify that g-C3N4 offers an excellent route of administration for levosimendan and has a potential to spark active research in nanomedicine particularly in targeted drug delivery systems.