Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage
Reza Ghiasi, Alireza Valizadeh
Abstract
The interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage using LC-wPBE functional was investigated at this study. This study was carried out in gas and solution phases. Effects of solvent on the interaction energy and dipole moment values were analyzed at designed system. Extended transition state-natural orbitals for chemical valence (ETS-NOCV) along with energy decomposition analysis (EDA) illustrated deep insights into the interaction nature and strength. The charge decomposition analysis (CDA) was used for demonstrating of the fragment charge transfer between two fragments. The interaction between drug and B12N12 nanocage was strong, especially at polar solvents.