DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug

Numerous issues with pharmacokinetics and water solubility of current anticancer drugs have hindered the development of chemotherapy, resulting in significant side effects and patient resistance to multiple therapies. Nanomedicine revolutionized cancer treatment by introducing nanocarriers to enhance drug delivery. This study investigates the use of benzimidazolone capsules as nanocarrier for drug delivery of flutamide (FLT) and gemcitabine (GB) (FLT@Cap and GB@Cap). Numerous structural and electrical parameters demonstrate that both drugs interact well with nanocapsules and are easily transported to the targeted site. Using complexation energy analysis, quantum theory of atoms in molecules (QTAIM), non-covalent interactions (NCI), natural bond orbital (NBO), frontier molecular orbital (FMO), and density of states (DOS) analyses, the drug delivery of flutamide (FLT) and gemcitabine (GB) via benzimidazolone capsule is described. FLT@Cap and GB@Cap exhibit strong drug-capsule interaction, with adsorption energies of -42.18 and - 51.59 kcal/mol, respectively. QTAIM and NCI analysis validate the non-covalent interactions between FLT, GB, and capsule. To comprehend the shifting of electron density from drug to surface, NBO analysis is utilized. After complexation, (E_H-L) which describes the HOMO-LUMO energy gap is reduced, and the perturbations in the electronic parameters are estimated using FMO analysis. The results indicate a high degree of selectivity for FLT and GB on the surface of the benzimidazolone capsule.