Carbon Nanostructures Interacting with Vitamins A, B3 and &lt;I&gt;C: Ab&lt;/I&gt; Initio Simulations

Menezes, Vivian Machado de; Michelon, Elisane; Rossato, Jussane; Zanella, Ivana; Fagan, Solange B.

doi:10.1166/jbn.2012.1434

Cited by 8 publications

(6 citation statements)

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“…Similar results were found by Menezes et al [25] regarding the interaction of carbon nanostructures (graphene, SWCNTs and fullerene) with vitamins. This behaviour is likely due the planarity of graphene, which increases the number of atoms near the nanostructure surface.…”

Section: Drugs Adsorbed On Carbon Nanostructuressupporting

confidence: 90%

“…In addition, a comparison of the three systems reveals that graphene has the highest binding energy, followed by CNT and fullerene. Menezes et al [25] also found the same result, concluding that this particular pattern reflects the number of CN atoms close to the adsorbed molecule; as graphene is the most planar structure it has more atoms able to interact with the molecule, thus increasing adsorption. Figure 6.6 displays the results for one of the most stable systems found regarding the adsorption of cysteine on the tested SWCNTs, in this case via -SH group interaction with the surface.…”

Section: Amino Acids Adsorbed On Carbon Nanostructuresmentioning

confidence: 63%

“…For the latter, ab initio simulations were performed via density functional theory (DFT) using the SIESTA code (Spanish Initiative for the Electronic Simulations of Thousands of Atoms) [24]. The methodology used in the simulations is in agreement with other studies carried out by the present authors, such as Menezes and coworkers [25].…”

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confidence: 84%

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Molecules with Biological Interest Adsorbed on Carbon Nanostructures

Tonel

Menezes

Zanella

et al. 2015

Carbon Nanostructures

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In the last decade, carbon nanostructures have been exhaustively studied mainly associated with their application in biosensors and drug delivery systems. In this context, the present chapter introduces several studies combining amino acids and pharmaceutical drugs with carbon nanostructures such as graphene, carbon nanotubes and fullerene. More specifically, the biomolecules under focus are the amino acid cysteine and the pharmaceutical drugs nimesulide, meloxicam and zidovudine. These molecules can be considered models for different chemical interactions or adsorptions with carbon nanostructures. The adsorptions analysed suggest possible applications such as biosensors or drug delivery depending on the use of particular pristine or functionalised carbon nanomaterials.

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Section: Drugs Adsorbed On Carbon Nanostructuressupporting

confidence: 90%

Section: Amino Acids Adsorbed On Carbon Nanostructuresmentioning

confidence: 63%

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Molecules with Biological Interest Adsorbed on Carbon Nanostructures

Tonel

Menezes

Zanella

et al. 2015

Carbon Nanostructures

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“…17 These nanotubes, since they started being studied, have demonstrated a huge number of interesting characteristics; for example, they have remarkable electrical and mechanical properties and chemical stability. 46 Nanotubes can, for example, deliver therapeutic molecules and DNA; [47][48][49] however, without modifications on their structure, they can induce an immune response. 50 Nygaard and collaborators demonstrated that in mice, the adjuvant effect of particles on allergic immune responses increases with decreasing particle size and increasing particle surface area, and that CNTs promote allergic responses in mice.…”

Section: Required Characteristics For a Desirable Scaffold And Its Immentioning

confidence: 99%

Carbon nanotube interaction with extracellular matrix proteins producing scaffolds for tissue engineering

Tonelli¹,

Santos²,

Gomes³

et al. 2012

IJN

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Abstract:In recent years, significant progress has been made in organ transplantation, surgical reconstruction, and the use of artificial prostheses to treat the loss or failure of an organ or bone tissue. In recent years, considerable attention has been given to carbon nanotubes and collagen composite materials and their applications in the field of tissue engineering due to their minimal foreign-body reactions, an intrinsic antibacterial nature, biocompatibility, biodegradability, and the ability to be molded into various geometries and forms such as porous structures, suitable for cell ingrowth, proliferation, and differentiation. Recently, grafted collagen and some other natural and synthetic polymers with carbon nanotubes have been incorporated to increase the mechanical strength of these composites. Carbon nanotube composites are thus emerging as potential materials for artificial bone and bone regeneration in tissue engineering.

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“…This parameter is obtained by the ratio: L = |T 0 |/|L 0 |, which describes the equilibrium between the high-affinity relaxed conformation state (R 0 ) and the low-affinity tensor conformation state (T 0 ) for the three best-ranked fibrinogen binding sites [48][49][50][51]. In this context, the different affinity (K i ) is represented in the high-affinity R-state like K R i for both beta-blockers, and the c parameter indicates how much the equilibrium between T and R states changes under beta-blocker interactions [50][51][52]. The value of D g ≈ ∆G max (Fibrogen site) is a function directly associated to the fractional occupancy parameter (δ site ), namely: δ site 1 ≈ 0.81 > δ site 2 ≈ 0.54 > δ site 3 ≈ 0.39.…”

Section: Calculation Of Energetic Contributions For Binding Affinitymentioning

confidence: 99%

Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

et al. 2020

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In this work, one of the most prevalent polypharmacology drug–drug interaction events that occurs between two widely used beta-blocker drugs—i.e., acebutolol and propranolol—with the most abundant blood plasma fibrinogen protein was evaluated. Towards that end, molecular docking and Density Functional Theory (DFT) calculations were used as complementary tools. A fibrinogen crystallographic validation for the three best ranked binding-sites shows 100% of conformationally favored residues with total absence of restricted flexibility. From those three sites, results on both the binding-site druggability and ligand transport analysis-based free energy trajectories pointed out the most preferred biophysical environment site for drug–drug interactions. Furthermore, the total affinity for the stabilization of the drug–drug complexes was mostly influenced by steric energy contributions, based mainly on multiple hydrophobic contacts with critical residues (THR22: P and SER50: Q) in such best-ranked site. Additionally, the DFT calculations revealed that the beta-blocker drug–drug complexes have a spontaneous thermodynamic stabilization following the same affinity order obtained in the docking simulations, without covalent-bond formation between both interacting beta-blockers in the best-ranked site. Lastly, experimental ultrasound density and velocity measurements were performed and allowed us to validate and corroborate the computational obtained results.

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Carbon Nanostructures Interacting with Vitamins A, B3 and <I>C: Ab</I> Initio Simulations

Cited by 8 publications

References 0 publications

Molecules with Biological Interest Adsorbed on Carbon Nanostructures

Molecules with Biological Interest Adsorbed on Carbon Nanostructures

Carbon nanotube interaction with extracellular matrix proteins producing scaffolds for tissue engineering

Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

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