Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system

The use of nanomaterials as drug delivery systems is an area of interest for various anticancer drugs, aiming to minimize their side effects while ensuring they reach the target site effectively. In the current study, Benzotriazole capsule as drug delivery system for cyclophosphamide (CP) and gemcitabine (GB) drugs adsorption is explored. Various electronic and structural parameters shows that both drugs have good interaction with nanocapsule and can be carried to the target site easily. The calculated binding energies of drug@Capsule complexes are in the range of −43.34 and − 56.64 kcal/mol, which shows stronger interaction of drug molecules with nanocapsule. The noncovalent interactions between CP, GB and capsule are confirmed through QTAIM and NCI analyses. NBO analysis is used to understand the shifting of electron density, which shifts from drug to surface. FMO analysis is performed to estimate the perturbations in the electronic parameters upon complexation, which reveals reduction in the EH−L gap. Moreover, pH effect and dipole moment analysis are performed to get insight into the drug release mechanism. Dipole moment values indicate that nanocapsule can effectively release CP drug on a target site. The findings suggest that benzotriazole capsule surface is highly selective toward CP and GB.