Preference prediction for the stable inclusion complex formation between cucurbit [n = 5–7]urils with anticancer drugs based on platinum (II): Computational study

Abstract

Host–guest inclusion complex formation of cucurbit [n = 5, 6 and 7]urils (CB[n]) with cisplatin and nedaplatin as anticancer drugs were studied using DFT calculations at the B3PW91/LANL2DZ level of theory. The calculations were carried out just for the 1:1 stoichiometric complexes. Upon encapsulation, the equilibrium geometries, binding energy, structural parameters and electronic structures of formed complexes are investigated. The results show that the CB[7]/cisplatin and CB[6]/nedaplatin complexes are more stable than the other complexes. Also, obtained data show that the cavity of CB[n = 5,6, and 7] are more favorable to form inclusion complexes of nedaplatin than that of cisplatin. From the NBO calculations, the van der Waals forces and electrostatic interactions are the major factors contributed to the overall stabilities of the complexations.