Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense, Campus do Valonguinho, Centro, Niterói, RJ 24020-141, Brazil.
Núcleo de Estudos em Química Computacional (NEQC), Departamento de Química, ICE, Universidade Federal de Juiz de Fora, Campus Universitário, Martelos, Juiz de Fora, MG 36036-330, Brazil.
J Inorg Biochem. 2018 Jan;178:134-143. doi: 10.1016/j.jinorgbio.2017.10.013. Epub 2017 Nov 3.
The toxicity of inclusion compounds formed by carbon nanostructures depends on its functionalized surface, use of solvents, dosage and other properties. Molecular modeling has potentially contributed to the understanding of the chemical nature of the formation of these systems and allows advancement in studies of the mechanism of transport, release of drugs and their biological implications. This work reports a quantum chemical investigation of the inclusion complexes formation between oxidized carbon nanotube (CNTox)/nanocone (CNCox) structure and cisplatin molecule, using the density functional theory (DFT) with the B3LYP functional and 6-31G(d,p)/LanL2DZ standard basis sets. Our results indicate that the cDDP@CNTox (inclusion complex - cisplatin into oxidized carbon nanotube) and cDDP@CNCox (inclusion complex - cisplatin into oxidized carbon nanocone) systems form stable molecular complexes that can be used as drug delivery devices. Our theoretical simulation of molecular spectra (IR, Raman and H NMR) reveals substantial changes due to complex formation that can be easily experimentally observed.
碳纳米结构形成的包含物的毒性取决于其功能化表面、溶剂的使用、剂量和其他性质。分子建模有可能有助于理解这些系统形成的化学性质，并能够推进对药物传输、释放及其生物学意义的机制的研究。这项工作报告了使用密度泛函理论（DFT）与 B3LYP 函数和 6-31G(d,p)/LanL2DZ 标准基组，对氧化碳纳米管（CNTox）/纳米锥（CNCox）结构与顺铂分子之间形成的包含物复合物的量子化学研究。我们的结果表明，cDDP@CNTox（包含物复合物 - 顺铂进入氧化碳纳米管）和 cDDP@CNCox（包含物复合物 - 顺铂进入氧化碳纳米锥）系统形成稳定的分子复合物，可作为药物输送装置。我们对分子光谱（IR、拉曼和 H NMR）的理论模拟揭示了由于复合物形成而发生的实质性变化，这些变化可以很容易地在实验中观察到。
