A DFT Study of Dopamine Functionalized Borospherenes for Effective Cancer Treatment

Abstract

Cancer has become one of the major threats to human life. Cancer therapies also bear the risk to health tissues. An effective approach to safe health cells is the integration of photothermal properties in the targeted chemotherapeutic system. In the present study, the targeted drug-carrying capacity of dopamine functionalized borospherene has been explored with the help of DFT. The results reveal that functionalization has a strong influence on geometrical, electronic, and thermodynamic properties of borospherene. The drug-loaded on functionalized borospherene has reduced the bandgap up to 2.104 eV. The reduction in band gap is fully supported by the density of states. The thermodynamic data confirms the exothermic and spontaneous nature of adsorption. NBO analysis confirms the charge transfer from drug and dopamine towards borospherene. Functionalization of dopamine extraordinarily increases the molecular descriptors parameters. The softness and electrophilicity index values increased for the drug-loaded on functionalized borospherene to 0.48 eV and 7.51 eV respectively. Similarly, the dipole moment also increases from 11.86 Debye to 21.94 Debye increasing the polarity. Moreover, the values of chemical hardness and chemical potential decrease from 1.45 eV to 1.05 eV and -3.71 eV to -3.97 eV respectively. This shows improved stability and reactivity of the functionalized borospherene than the drug load on pristine borospherene. All these are favorable drug delivery capacity of functionalized borospherene system. The SERS-Raman spectrum of functionalized borospherene shows more intense peaks at 1500-2000 cm- 1 and 3000-4000 cm-1 than the drug-loaded on pristine borospherene which has one intense peak at 1500-2000 cm-1. It means that functionalization improves the detection of the drug. Similarly, UV spectrum also shows that the maximum absorption increases from wavelength 501 nm to 581 after functionalization and a weak signal also appears at 703 nm.