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

► The encapsulation of cisplatin and nedaplatin with CB[n]urils was studied. ► Molecular modeling predicts that cisplatin penetrates into the CB[n] cavity. ► Cisplatin penetrates into the CB[n] cavity by the chlorine atom with 1:1 ratio. ► H-bonding and electrostatic interactions are major factors to the stabilities.