Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al 12 N 12 Nano-Cluster
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HEORETICAL INORGANIC CHEMISTRY
Quantum Chemical Study of Interaction between Titanocene Dichloride Anticancer Drug and Al12N12 Nano-Cluster Mozhdeh Shabania, Reza Ghiasib, *, Karim Zarea, and Reza Fazaelic aDepartment
of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, P.O. Box: 147789355 Iran bDepartment of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Tehran, P.O. Box: 1866113118 Iran cDepartment of Chemistry, Faculty of Science, South Tehran Branch, Islamic Azad University, Tehran, P.O. Box: 1584715414 Iran *e-mail: [email protected] Received January 29, 2020; revised April 3, 2020; accepted April 7, 2020
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 nanocluster 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 (logP), molecular volume (Vm)). The quantum theory of atoms in molecules (QTAIM) analysis has been applied to assess the Al–Cl bonds within the Al12N12···cp2TiCl2 complexes. Keywords: Al12N12 cage, titanocene dichloride, energy decomposition analysis (EDA), Shubin Liu’s energy decomposition analysis (EDA-SBL), electrophilicity-based charge transfer (ECT) DOI: 10.1134/S0036023620110169
INTRODUCTION Anticancer activity of titanocene dichloride (namely bis(cyclopentadienly)titanocene dichloride, TiCl2Cp2, Cp = η5-(C5H5)2) has been discovered in the 1980s, and since then it has attracted continuous attention in the experimental literature [1–3]. While the outcomes of phase II clinical trials were not suitable for the reason that of the lack of activity against the investigated tumors, the reported significant investigations on titanium compounds, excited the attention in novel titanium compounds with anticancer properties [4–7]. The mechanism of action of the TiCl2Cp2 is not well known, initial studies suggested that it might be correlated with the purine bases of DNA [8–10]. The hydrolysis chemistry of anticancer drug titanocene dichloride has been studied theoretically [11]. Later, more synthetic attempts have been employed to enhance the cytotoxicity of titanocene dichloride derivatives [12–14]. A novel process starting from titanium dichloride and fulvenes [15, 16] allowed direct access to highly substituted ansa-titanocenes [17–19]. Attentions to the nano structures such as fullerene hollow nanoca
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