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structural and Mechanistic studies of γ-Fe2O3 Nanoparticle as Capecitabine Drug Nanocarrier

Chinese Journal of structural Chemistry 2018年第3期37卷 375-382页

作者： ETEBARI Nasfin MORsali ali beyramabadi s.ali Department of Chemistry Mashhad BranchIslamic Azad UniversityMashhadIran&Research Center for Animal Development Applied Biology Mashhad BranchIslamic Azad UniversitG Mashhad 917568Iran

Using density functional theory,noncovalent interactions and four mechanisms of covalent functionalization of capecitabine anticancer drug onto γ-Fe2O3 nanoparticles have been *** molecular descriptors of noncovalent configurations were *** was specified that binding of capecitabine onto γ-Fe2O3 nanoparticles is thermodynamically *** and the gap of energy between LUMO and HOMO of capecitabine are higher than the noncovalent configurations,showing the reactivity of capecitabine increases in the presence of γ-Fe2O3 *** can bond to γ-Fe2O3 nanoparticles through OH（k1 mechanism）,NH（k2 mechanism）,CO（k3 mechanism） and F（k4 mechanism） *** activation energies,activation enthalpies and activation Gibbs free energies of these reactions were *** was specified that the k1 and k2 mechanisms are under thermodynamic control and k3 and k4 under kinetic *** results could be generalized to other similar drugs.

关键词： γ-Fe2O3 nanoparticles capecitabine density functional theory noncovalent and covalent functionalization mechanism

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Quantum Chemical studies of Host-guest Nanostructures of PAMAM Dendrimers in Drug Deliver

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Chinese Journal of structural Chemistry 2020年第5期39卷 838-848页

作者： HAGHIGHI Fatemeh MORsali ali BOZORGMEHR Mohammad Reza beyramabadi sali Department of Chemistry Mashhad BranchIslamic Azad UniversityMashhadIran Research Center for Animal Development Applied Biology Mashhad BranchIslamic Azad UniversityMashhad 917568Iran

Using B3LYP and M06-2X functionals,eight noncovalent configurations for the adsorption of D-penicillamine drug(DPA)drug on poly(amidoamine)G0 generation dendrimer(PAMAMG0)carrier have been *** quantum molecular descriptors and the binding and solvation energies were examined in aqueous solution and gas *** binding energies demonstrated the energetic stability of non-bonded species(PAMAMG0/DPA1-8).The solvation energies showed that solubility of DPA rises in the vicinity of PAMAMG0 carrier which is a fundamental factor for applicability of a *** quantum molecular descriptors such as electrophilicity power and global hardness,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreases and drug release is *** AIM analysis for all PAMAMG0/DPA1-8 structures indicated that the hydrogen and pseudo-hydrogen bonds play important roles in the functionalization of PAMAMG0 with DPA *** configuration in which DPA drug interacts simultaneously with two-NH2 functional groups of PAMAMG0 is the most stable configuration.

关键词： DFT D-penicillamine hydrogen bonding nanomedicine poly(amidoamine)dendrimer

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

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Chinese Journal of structural Chemistry 2017年第10期36卷 1639-1646页

作者： KHORRAM Rabeeh MORsali ali RAIssI Heidar HAKIMI Mohammad beyramabadi s. ali 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

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.

关键词： carmustine, covalent and noncovalent adsorption, functionalized carbon nanotubes, quantum molecular descriptors, reaction mechanisms

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