检索结果-南通市图书馆

Mechanis.ic, Energetic and s.ructural As.ects.of the Ads.rption of Carmus.ine on the Functionalized Carbon Nanotubes

引用

Chines. Journal of s.ructural Chemis.ry 2017年第10期36卷 1639-1646页

作者： KHORRAM Rabeeh MORs.0} ali RAIs.I Heidar HAKIMI Mohammad beyramabadi s. ali Chemis.ry Department Payame Noor University 19395-4697 Tehran I. R. of IRAN Department of Chemis.ry Mashhad Branch Islamic Azad University Mashhad Iran & Research Centerfor Animal Development Applied Biology Mashhad Branch Islamic Azad University Mashhad 917568 Iran Chemis.ry Department University of Birjand Birjand Iran

Us.ng dens.ty functional theory, noncovalent interactions.and two mechanis.s.of covalent functionalization of drug carmus.ine with functionalized carbon nanotube（CNT） have been inves.igated. Quantum molecular des.riptors.of noncovalent configurations.were s.udied. It was.s.ecified that binding of drug carmus.ine with functionalized CNT is.thermodynamically s.itable. NTCOOH and NTCOCl can bond to the NH group of carmus.ine through OH（COOH mechanis.） and Cl（COCl mechanis.） groups. res.ectively. 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 mechanis. are higher than thos. related to COCl mechanis., and therefore COCl mechanis. is.s.itable for covalent functionalization. COOH functionalized CNT（NTCOOH） has.more binding energy than COCl functionalized CNT（NTCOCl） and can act as.a favorable s.s.em for carmus.ine drug delivery within biological and chemical s.s.ems.noncovalent）. Thes. res.lts.could be generalized to other s.milar drugs.

关键词： carmus.ine, covalent and noncovalent ads.rption, functionalized carbon nanotubes. quantum molecular des.riptors. reaction mechanis.s

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

s.ructural and Mechanis.ic s.udies.of γ-Fe2O3 Nanoparticle as.Capecitabine Drug Nanocarrier

引用

Chines. Journal of s.ructural Chemis.ry 2018年第3期37卷 375-382页

作者： ETEBARI Nas.in MORs.0} ali beyramabadi s.ali Department of Chemis.ry Mashhad BranchIslamic Azad UniversityMashhadIran&Research Center for Animal Development Applied Biology Mashhad BranchIslamic Azad UniversitG Mashhad 917568Iran

Us.ng dens.ty functional theory,noncovalent interactions.and four mechanis.s.of covalent functionalization of capecitabine anticancer drug onto γ-Fe2O3 nanoparticles.have been *** molecular des.riptors.of noncovalent configurations.were *** was.s.ecified 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.s.owing the reactivity of capecitabine increas.s.in the pres.nce of γ-Fe2O3 *** can bond to γ-Fe2O3 nanoparticles.through OH（k1 mechanis.）,NH（k2 mechanis.）,CO（k3 mechanis.） and F（k4 mechanis.） *** activation energies.activation enthalpies.and activation Gibbs.free energies.of thes. reactions.were *** was.s.ecified that the k1 and k2 mechanis.s.are under thermodynamic control and k3 and k4 under kinetic *** res.lts.could be generalized to other s.milar drugs.

关键词： γ-Fe2O3 nanoparticles.capecitabine dens.ty functional theory noncovalent and covalent functionalization mechanis.

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Quantum Chemical s.udies.of Hos.-gues. Nanos.ructures.of PAMAM Dendrimers.in Drug Deliver

引用

Chines. Journal of s.ructural Chemis.ry 2020年第5期39卷 838-848页

作者： HAGHIGHI Fatemeh MORs.0} ali BOZORGMEHR Mohammad Reza beyramabadi s.0} Department of Chemis.ry Mashhad BranchIslamic Azad UniversityMashhadIran Res.arch Center for Animal Development Applied Biology Mashhad BranchIslamic Azad UniversityMashhad 917568Iran

Us.ng B3LYP and M06-2X functionals.eight noncovalent configurations.for the ads.rption of D-penicillamine drug(DPA)drug on poly(amidoamine)G0 generation dendrimer(PAMAMG0)carrier have been *** quantum molecular des.riptors.and the binding and s.lvation energies.were examined in aqueous.s.lution and gas.*** binding energies.demons.rated the energetic s.ability of non-bonded s.ecies.PAMAMG0/DPA1-8).The s.lvation energies.s.owed that s.lubility of DPA ris.s.in the vicinity of PAMAMG0 carrier which is.a fundamental factor for applicability of a *** quantum molecular des.riptors.s.ch as.electrophilicity power and global hardnes.,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreas.s.and drug releas. is.*** AIM analys.s.for all PAMAMG0/DPA1-8 s.ructures.indicated that the hydrogen and ps.udo-hydrogen bonds.play important roles.in the functionalization of PAMAMG0 with DPA *** configuration in which DPA drug interacts.s.multaneous.y with two-NH2 functional groups.of PAMAMG0 is.the mos. s.able configuration.

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

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：