Abstract：
: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 1H NMR) reveals substantial changes due to complex formation that can be easily experimentally observed.
journal_name
J Inorg Biochemjournal_title
Journal of inorganic biochemistryauthors
De Souza LA,Dos Santos HF,Costa LT,De Almeida WBdoi
10.1016/j.jinorgbio.2017.10.013subject
Has Abstractpub_date
2018-01-01 00:00:00pages
134-143eissn
0162-0134issn
1873-3344pii
S0162-0134(17)30412-9journal_volume
178pub_type
杂志文章abstract：:Rats were fed 100 microM aluminum maltolate for one year in their drinking water. Brain aluminum contents have increased 4.2-fold in the aluminum-treated group, whereas no significant changes in the body weight, brain weight, and brain protein content were observed. Long-term aluminum feeding induced apoptosis as asse...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2005.06.032
更新日期：2005-10-01 00:00:00
abstract：:The action mechanism of vanadocene dichloride, Cp2VCl2 (Cp=eta5-C5H5), has been investigated by interaction with human serum transferrin for its promising antitumor activities. Our results have shown that Cp2VCl2 binds to transferrin and form a new complex, and the calculated apparent association constant is 1.37 x 10...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2007.07.030
更新日期：2008-01-01 00:00:00
abstract：:Quaternary systems of copper(II) complexes with adenosine 5'-triphosphate, O-phospho L-serine and with equimolar or excessive amount of spermine have been investigated. The studies have been performed in aqueous solution. Types of complexes and the overall stability constants have been determined using the potentiomet...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2010.04.006
更新日期：2010-08-01 00:00:00
abstract：:The gallium(III) complex of a new tripodal 3-hydroxy-4-pyridinone (3,4-HP) chelator has been studied in terms of its physico-chemical and in vivo properties aimed at potential application as probe for nuclear imaging. In particular, based on spectrophotometric titrations, the hexa-coordinated (1:1) gallium complex app...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2010.09.012
更新日期：2011-01-01 00:00:00
abstract：:Oxaliplatin-based chemotherapy is the mainstay for the treatment of advanced colorectal cancer. Copper transporter proteins have been implicated in the transport of platinum-based anticancer drugs, but their expression in human colorectal cancer cell lines and roles in controlling their sensitivity to oxaliplatin are ...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2017.04.022
更新日期：2017-12-01 00:00:00
abstract：:During its metabolism, vanadium is known to become associated with the iron storage protein, ferritin. To elucidate probable vanadium binding sites on the protein, VO2+ binding to mammalian ferritins was studied using site-directed mutagenesis and EPR spectroscopy. VO2+-apoferritin EPR spectra of human H-chain (100% H...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(00)00046-5
更新日期：2000-05-30 00:00:00
abstract：:The bacterial cytochrome c peroxidases contain an electron-transferring haem c (E) and a peroxidatic haem c (P). Many are isolated in an inactive oxidised state. Reduction of the E haem promotes Ca(2+)-dependent spin state and coordination changes at the P haem rendering it accessible to ligand. Recent crystallographi...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章,评审
doi：10.1016/j.jinorgbio.2005.12.008
更新日期：2006-04-01 00:00:00
abstract：:The effect of AlCl(3) on the (Na(+)/K(+))ATPase activity of freeze-thawed synaptosomes, isolated from rat brain cortex, has been studied. The AlCl(3) action on the enzyme hydrolytic activity was examined using in vitro and in vivo approaches. Following exposure to AlCl(3) using both in vitro (synaptosomes incubated in...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(03)00257-5
更新日期：2003-09-15 00:00:00
abstract：:Several metal ions and their complexes have been known to mimic the action of insulin in in vitro and in vivo systems. We prepared a family of Zn(II) complexes derived from amino ligands with Zn(Nn) (n=3 and 4) coordination modes, the insulinomimetic activity being estimated by an inhibitory effect of free fatty acid ...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2005.04.011
更新日期：2005-07-01 00:00:00
abstract：:The pathogenic bacteria Helicobacter pylori require nickel as a cofactor of the enzymes urease and hydrogenase. One of the proteins that controls nickel homeostasis in this organism is Helicobacter pylori NikR (HpNikR), a homologue of nickel-dependent transcription factors from other organisms, which regulates the exp...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2005.10.014
更新日期：2006-05-01 00:00:00
abstract：:The successful design and pre-clicked synthesis of a non-toxic and cytosol trackable carboplatin-like near infrared fluorophore conjugate via strain-promoted azide alkyne cycloaddition (SPAAC) is reported. Reaction of cis-[Pt(2-azidopropane-1,3-diamine)(cbdca)] (cbdca = cyclobutane-1,1-dicarboxylato) and a bicyclo[6.1...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2018.02.010
更新日期：2018-05-01 00:00:00
abstract：:A new anticancer-active platinum(II) compound [Pt(A9pyp)(dmso)(cbdca)], containing the E-1-(9-anthryl)-3-(2-pyridyl)-2-propenone ligand (abbreviated as A9pyp) has been synthesized by the replacement of the anionic chloride ligands in cis-[Pt(A9pyp)(dmso)Cl(2)] by the dianionic chelating cyclobutanedicarboxylate ligand...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2009.08.009
更新日期：2009-12-01 00:00:00
abstract：:Recently, metal complexes of the isomers and analogs of porphyrin have become important model compounds for heme enzymes and proteins. While the chemistry of metalloporphyrins as heme models still attracts attention, the isomers and analogs of porphyrins provide insight into the biological choice of porphine as the ma...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章,评审
doi：10.1016/j.jinorgbio.2006.01.016
更新日期：2006-04-01 00:00:00
abstract：:HIF prolyl-4-hydroxylase 2 (PHD2) is a non-heme Fe, 2-oxoglutarate (2OG) dependent dioxygenase that regulates the hypoxia inducible transcription factor (HIF) by hydroxylating two conserved prolyl residues in N-terminal oxygen degradation domain (NODD) and C-terminal oxygen degradation domain (CODD) of HIF-1α. Prior s...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2013.05.006
更新日期：2013-09-01 00:00:00
abstract：:Bovine calmodulin, spin-labeled at tyrosine-99, has been utilized in electron paramagnetic resonance (EPR) studies to investigate calmodulin interactions with Ca(II), Cd(II), and Mg(II). The addition of either Ca(II) or Cd(II) to apo-calmodulin results in a complex capable of activating target enzymes, such as 3', 5'-...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/0162-0134(90)84020-p
更新日期：1990-02-01 00:00:00
abstract：:The interactions of proteins with reactive oxygen species (ROS) may result in covalent modifications of amino acid residues in proteins, formation of protein-protein cross-linkages, and oxidation of the protein backbone resulting in protein fragmentation. In an attempt to elucidate the products of the metal-catalyzed ...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2004.03.001
更新日期：2004-06-01 00:00:00
abstract：:A study has been performed of the kinetics and equilibria involved in complex formation between the macrocyclic polyamine 2,5,8,11-tetraaza[12]-[12](2,9)[1,10]-phenanthrolinophane (Neotrien) and Cu(II) in acidic aqueous solution and ionic strength 0.5 M (NaCl), by means of the stopped-flow method and UV spectrophotome...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2003.08.010
更新日期：2004-01-01 00:00:00
abstract：:In this brief review the most recent studies and the most relevant aspects of the complexes generated by interaction of carbohydrates and related molecules with the oxovanadium(IV) cation, VO(2+), are presented and discussed. The survey includes complexes of mono-, di- and polysaccharides, and of other molecules relat...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章,评审
doi：10.1016/j.jinorgbio.2008.10.008
更新日期：2009-04-01 00:00:00
abstract：:A Schiff base complex of chromium(III), transdiaqua[N,N'ethylenebis (salicylideneimine)chromium(III)]perchlorate, [Cr(salen)(OH(2))(2)](+), was found to have an inhibitory effect on the growth of Shigella dysenteriae. The chromium(III) complex was found to cure (remove) the invasive plasmid and thereby render the micr...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2003.11.012
更新日期：2004-02-01 00:00:00
abstract：:L-Cysteinatogold(I) was prepared by the reaction of L-cysteine with KAuBr4 in acidic media and its solubility determined from pH 4 to 10. The solubility at pH 7.4 and 37 degrees C is 1 microM. In the presence of excess cysteine, the solubility increases because of formation of bis(L-cysteinato)gold(I). The equilibrium...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(00)80198-1
更新日期：1979-07-01 00:00:00
abstract：:The reaction mechanism of the oxidation of 2,6-dichlorophenol (2,6-DCP) by horseradish peroxidase (HRP) and H2O2 has been investigated and the reaction products have been characterized by UV-visible and mass spectrometry. Evidence for the dimerization of 2,6-DCP to 3,3',5,5'-tetrachloro-4,4'-dihydroxybiphenyl and the ...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(02)00488-9
更新日期：2002-09-30 00:00:00
abstract：:In heme peroxidases, a distal His residue plays an essential role in the initial two electron oxidation of resting state enzyme to compound I by hydrogen peroxide. A distal Arg residue assists in this process. The contributions of the charge, H-bonding capacity, size, and mobility of this Arg residue to Coprinus ciner...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2006.10.007
更新日期：2007-02-01 00:00:00
abstract：:The entire nirK gene coding for a putative copper-nitrite reductase (Nir) from Sinorhizobium meliloti 2011 (Sm) was cloned and overexpressed heterologously in Escherichia coli for the first time. The spectroscopic and molecular properties of the enzyme indicate that SmNir is a green Nir with homotrimeric structure (42...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2012.04.016
更新日期：2012-09-01 00:00:00
abstract：:A series of hybrid quantum mechanical/molecular mechanical (QM/MM) calculations was performed on models of a DNA duplex with artificial silver(I)-mediated imidazole base pairs. The optimized structures were compared to the original experimental NMR structure (Nat. Chem. 2 (2010) 229-234). The metal⋯metal distances are...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2013.03.009
更新日期：2013-10-01 00:00:00
abstract：:The present Mössbauer spectroscopic studies of isolated bacterioferritin and whole cells of Pseudomonas aeruginosa have shown that the iron core of bacterioferritin is not altered on isolation. These studies have also shown that the bacterioferritin core is typically 85% oxidized within the cell and may contain a sign...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/0162-0134(91)80046-k
更新日期：1991-09-01 00:00:00
abstract：:A recent and important approach to investigating electron transfer mechanisms of redox proteins has been through kinetic-ionic strength studies. There is, however, significant controversy as to whether such studies (1) yield information regarding the charge (or location) of the electron transfer site or (2) more simpl...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(00)80154-3
更新日期：1981-11-01 00:00:00
abstract：:Solution behavior of levofloxacin (lvx) complexes with copper(II) in the presence and absence of phen was studied in aqueous solution, by potentiometry. The results obtained show that under physiological conditions (micromolar concentration range and pH 7.4) only copper(II):lvx:phen ternary complexes are stable. Hence...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2012.02.003
更新日期：2012-05-01 00:00:00
abstract：:Antitumor antibiotic bleomycin can bind to and degrade DNA, both in vivo and in vitro. This DNA damaging property in vitro can be related to its ability to chelate ferrous ions under aerobic conditions leading to the formation of "active oxygens," which are thought to be directly responsible for the damage. At present...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/s0162-0134(00)80238-x
更新日期：1981-12-01 00:00:00
abstract：:It has been recently reported that pyrophosphate, tri-polyphosphate, ATP and analogous ligands considerably decrease the yield of hydroxyl radicals by the Fenton reaction under conditions where [H(2)O(2)]>[Fe(II)L(n)]. It was suggested that this effect is due to the slowing down of the Fenton reaction by these ligands...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2011.01.009
更新日期：2011-05-01 00:00:00
abstract：:The syntheses of three platinum(II) complexes bearing sulfonamide-((E)-2-(4-methylphenylsulfonamido)-2',6'-difluoroazobenzene, HL1) and hydroxy-azo-2,6-difluorobenzene ((E)-2-((2,6-difluorophenyl)diazenyl)phenol, HL2) bidentate ligands is described. These complexes, [Pt(L1)(DMSO)Cl] (1), [Pt(L2)(DMSO)Cl] (2), and [Pt(...
journal_title：Journal of inorganic biochemistry
pub_type： 杂志文章
doi：10.1016/j.jinorgbio.2017.07.035
更新日期：2017-12-01 00:00:00
