Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes

作     者：KHORRAM Rabeeh MORSALI Ali RAISSI Heidar HAKIMI Mohammad BEYRAMABADI S. Ali 

作者机构：Chemistry Department Payame Noor University 19395-4697 Tehran I. R. of IRAN Department of Chemistry Mashhad Branch Islamic Azad University Mashhad Iran & Research Centerfor Animal Development Applied Biology Mashhad Branch Islamic Azad University Mashhad 917568 Iran Chemistry Department University of Birjand Birjand Iran 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2017年第36卷第10期

页      面：1639-1646页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 10[医学] 

主　　题：carmustine, covalent and noncovalent adsorption, functionalized carbon nanotubes, quantum molecular descriptors, reaction mechanisms 

摘      要：Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug carmustine with functionalized carbon nanotube（CNT） have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug carmustine with functionalized CNT is thermodynamically suitable. NTCOOH and NTCOCl can bond to the NH group of carmustine through OH（COOH mechanism） and Cl（COCl mechanism） groups, respectively. The activation energies, activation enthalpies and activation Gibbs free energies of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism, and therefore COCl mechanism is suitable for covalent functionalization. COOH functionalized CNT（NTCOOH） has more binding energy than COCl functionalized CNT（NTCOCl） and can act as a favorable system for carmustine drug delivery within biological and chemical systems（noncovalent）. These results could be generalized to other similar drugs.