The interaction between carboplatin anticancer drug and B12N12 nano-cluster: A computational investigation

Abstract

This study investigated the interaction between B12N12 nano-cluster and carboplatin complex using B3P86 functional. Two interaction modes between B12N12 nano-cluster and carboplatin complex were considered. The bonding interaction between the B12N12 nano-cluster and carboplatin complex was examined through energy decomposition analysis (EDA). Also, Shubin Liu’s energy decomposition analysis (EDA-SBL) is used to study the source of energy differences between various isomers of B12N12 ... carboplatin complex. Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT) and extended charge decomposition analysis (ECDA). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt-B and Pt-N bonds within B12N12 ... carboplatin complex.