Theoretical study on the interaction of flutamide anticancer drug with cucurbit[n]uril (n = 5–8) as a drug delivery system

Abstract

AbstractThe supramolecular complexation of flutamide, an anti‐androgen drug with cucurbit[n]uril was studies using density functional theory (DFT). The structural and electronic analysis of the complexes was performed. The negative binding energy of the complexes show that complexation process is exothermic. The thermodynamic results reveal that the process of inclusion complex formation is spontaneous. To gain insightful knowledge about the nature of interactions present between the host‐guest molecules of the complexes, molecular electrostatic potential, non‐covalent interaction–reduced density gradient, and natural bond orbital analysis was done. These results suggest that electrostatic interactions and intermolecular hydrogen bond formation contribute to the stability of these complexes. The coupled‐cluster theory with single, double and perturbatively connected triple excitations calculations for the complexes support the DFT results. The quantitative decomposition of the interaction energies of the complexes was acquired by the local energy decomposition analysis. The atom‐centered density matrix propagation molecular dynamic analysis confirms the stability of the examined complexes.