Computational investigation of interaction of a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage

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.

Keywords

• Cycloplatinated thiosemicarbazones
• B12N12 nano-cage
• Polarizable continuum model (PCM)
• Energy decomposition analysis (EDA)
• Extended transition state-natural orbitals for chemical valence (ETS-NOCV)
• Charge decomposition analysis (CDA)