Interaction between carboplatin with B₁₂P₁₂ and Al₁₂P₁₂ nano-clusters: A computational investigation

Abstract

This study was conducted to investigate the interaction between B₁₂P₁₂ and Al₁₂P₁₂ nano-clusters with carboplatin complex using wB97XD functional. Two interaction modes between B₁₂P₁₂ and Al₁₂P₁₂ nano-clusters and carboplatin complex were considered. The interaction energy values of these complexes were calculated. Shubin Liu's energy decomposition analysis (EDA-SBL) was used to study the source of energy difference between various isomers of B₁₂P₁₂…carboplatin and Al₁₂P₁₂…carboplatin complexes. The molecular properties related to the biological activity of these drug precursor molecules were studied (octanol–water partition coefficient (log P) and molecular volume (V_m)). Charge transfer between fragments was illustrated through electrophilicity-based charge transfer (ECT). The quantum theory of atoms in molecules (QTAIM) analysis was applied to assess the Pt–B, Pt–Al, and Pt–P bond critical points within these complexes.

Graphical Abstract

Keywords:

• B₁₂P₁₂ cage
• Al₁₂P₁₂ cage
• carboplatin
• Shubin Liu's energy decomposition analysis (EDA-SBL)
• electrophilicity-based charge transfer (ECT)
• quantum theory of atoms in molecules (QTAIM)