Abstract

In this study, we have investigated the interaction between Al₁₂N₁₂ nano-cluster and titanocene dichloride anticancer drug complex using B3P86 functional. Two interactions modes between Al₁₂N₁₂ nano-cluster and titanocene dichloride complex (TiCl₂Cp₂, Cp = η⁵-(C₅H₅)₂) have been studied. The bonding interaction between the Al₁₂N₁₂ nano-cluster and anticancer drug has been examined through energy decomposition analysis (EDA). In addition, Shubin Liu’s energy decomposition analysis (EDA-SBL) has been used to study the source of energy different between various isomers of Al₁₂N₁₂···cp₂TiCl₂ complex. Charge transfer between fragments have been illustrated with electrophilicity-based charge transfer (ECT). The related molecular properties to the biological activity of these drug precursor molecules have been studied (octanol–water partition coefficient (log P), molecular volume (V_m)). The quantum theory of atoms in molecules (QTAIM) analysis has been applied to assess the Al–Cl bonds within the Al₁₂N₁₂···cp₂TiCl₂ complexes.

中文翻译：

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二氯化茂钛抗癌药与Al 12 N 12纳米团簇相互作用的量子化学研究

摘要

在这项研究中，我们使用B3P86功能研究了Al ₁₂ N ₁₂纳米簇与二茂钛二氯化物抗癌药物复合物之间的相互作用。之间的两个相互作用模式的Al ₁₂ Ñ ₁₂纳米团簇和二氯二茂钛络合物（的TiCl ₂的Cp ₂中，Cp =η ⁵ - （C ₅ H ^ ₅）₂）进行了研究。Al ₁₂ N ₁₂之间的键相互作用纳米簇和抗癌药物已经通过能量分解分析（EDA）进行了检查。此外，刘树斌的能量分解分析（EDA-SBL）已用于研究Al ₁₂ N ₁₂ ···cp ₂ TiCl ₂络合物的各种异构体之间的能量来源不同。片段之间的电荷转移已通过基于亲电性的电荷转移（ECT）进行了说明。已经研究了与这些药物前体分子的生物学活性相关的分子特性（辛醇-水分配系数（log  P），分子体积（V _m））。分子中的原子量子理论（QTAIM）分析已用于评估Al中的Al–Cl键₁₂ N ₁₂ ···cp ₂ TiCl ₂络合物。