Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes
KHORRAM Rabeeh;MORSALI Ali;RAISSI Heidar;HAKIMI Mohammad;BEYRAMABADI S. Ali
a (Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN)
b (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran)
c (Chemistry Department, University of Birjand, Birjand, Iran)
Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes
KHORRAM Rabeeh;MORSALI Ali;RAISSI Heidar;HAKIMI Mohammad;BEYRAMABADI S. Ali
a (Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN)
b (Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, Mashhad 917568, Iran)
c (Chemistry Department, University of Birjand, Birjand, Iran)
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.
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.
KHORRAM Rabeeh;MORSALI Ali;RAISSI Heidar;HAKIMI Mohammad;BEYRAMABADI S. Ali. Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes[J]. 结构化学, 2017, 36(10): 1639-1646.
KHORRAM Rabeeh;MORSALI Ali;RAISSI Heidar;HAKIMI Mohammad;BEYRAMABADI S. Ali. Mechanistic, Energetic and Structural Aspects of the Adsorption of Carmustine on the Functionalized Carbon Nanotubes. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2017, 36(10): 1639-1646.
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