A DFT-Based quantum analysis of Optimizing B3O3 as a Melphalan nanocarrier for cancer therapy

Anticancer drug delivery is becoming recognized as an important advancement in science since it prevents secondary side effects and allows for localized drug release near the tumor cell. The current study assessed the drug-delivery effectiveness of B3O3 for the anti-cancer drug melphalan. The electrical characteristics of B3O3, melphalan and Mel@B3O3 were estimated at the ground and excited states to examine the effectiveness of B3O3 as a drug-delivery system. This study delves into the encapsulation of Melphalan a widely used chemotherapeutic agent within a Boron Oxide (B3O3) nano-carrier employing Density Functional Theory (DFT) for investigation. The research comprehensively examines the structural, electrical and energetic features of the Mel@B3O3 drug-carrier complex through theoretical simulations. All computations were conducted utilizing the WB97XD method and the 6-31G (d, p) basis set. The interaction between Melphalan and B3O3 was verified via analysis of frontier molecular orbitals and stabilizing energy. Moreover, Molecular Electrostatic Potential (MEP), Non-Covalent Interaction (NCI), and Natural Bond Orbital (NBO) analyses elucidated the transfer of charge from the Melphalan to the B3O3 monolayer. To further explore the designed Mel@B3O3 system, Transition Dipole Moment (TDM) and UV–VIS spectra were generated offering insights into its excited-state properties. In the gas and solvent phases, the drug target displays adsorption energies of −0.25 eV and −0.23 eV with the B3O3 surface, respectively. The respective band gaps of 3.38 and 3.31 indicate a substantial interaction of melphalan and B3O3. And the calculated recovery time is 3.32 × 10-6 s in the water phase. This comprehensive study sheds light on the intricate interaction mechanism between Melphalan and B3O3 underscoring the potential of the B3O3 as a promising vehicle for delivering the anticancer drug Melphalan.