A computational design of X24Y24 (X = B, Al, and Y = N, P) nanoclusters as effective drug carriers for metformin anticancer drug: A DFT insight

Abstract

• B 24 N 24 nanocluster can be a good candidate for the use of drug delivery systems compared whit Al 24 N 24 , Al 24 P 24 , and B 24 P 24 . • The high dielectric constant of water makes the nanocluster/drug complex in the aqueous solvent more stable than in the gas phase. • The amount of adsorption energies in the liquid phase was higher than the gas phase due to the presence of polar water solvent. • The drug molecule can be chemically adsorbed on the surface of nanoclusters with the negative amounts of Gibbs free energy and enthalpy. • It is expected that in an acidic environment, drug molecule binding to the nanocluster is getting weaker, thereby able to be released faster and benefits from a short recovery time. The present study aimed to investigate the adsorption of metformin (MF) drug on the boron nitride (B 24 N 24 ), aluminum nitride (Al 24 N 24 ), aluminum phosphide (Al 24 P 24 ), and boron phosphide (B 24 P 24 ) fullerene-like nanoclusters in the gas and solvent (water) at the B3PW91/6-311G(d, p) theoretical level. The anticancer MF drug can generally be adsorbed on the evaluated nanoclusters through its 5 N and 7 N in the imine functional groups. The polarizable continuum model (PCM) was used to investigate the solvent effects on the adsorption energies. The chemisorption of MF drug on the nanoclusters in all configuration states of A to H was observed with the adsorption energy above −0.6 eV in the gas and water environment. Comparison of the HOMO-LUMO energy gap in pure nanoclusters showed that the electronic properties of B 24 N 24 nanocluster compared to other nanoclusters studied can be enhanced by doping with aluminum and phosphorus atoms. Thermodynamic analysis showed that the interaction between MF and nanoclusters is exothermic and spontaneous. Among all drug adsorption states on the tested nanoclusters, state A in the B 24 N 24 nanocluster showed the highest reduction in HOMO-LUMO energy gap (∼20%) and the shortest recovery time (∼39 ms under UV radiation). Therefore, it is predicted that the B 24 N 24 nanoclusters could be industrially developed as a drug delivery system for MF.