DFT study of cisplatin@carbon nanohorns complexes

Souza, Leonardo A. De; Nogueira, Camila A.S.; Lopes, Juliana Fedoce; Santos, Hélio F. Dos; Almeida, Wagner B. De

doi:10.1016/j.jinorgbio.2013.09.007

Cited by 42 publications

(33 citation statements)

References 53 publications

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“…In ref. 8 we show that the M06-2x 39 functional showed a best performance for describing the electronic correlation and dispersion effects for a model corannulene-cisplatin complex.…”

Section: Methodsmentioning

confidence: 88%

“…This feature is an important property to study the controlled release of drugs, like cisplatin which has already been studied by our group. [8][9][10] The formation energies (DE oxi ) of the oxidized models are given in Table 1. It can be seen from values in Table 1 that all reactions are very exothermic.…”

Section: Methodsmentioning

confidence: 99%

“…As a result, novel materials are obtained with improved processability, necessary for building molecular devices suitable for constitution of electronic systems, 1,2 gases sensors and storage, 3,4 heavy metal and nano-metallic particulate selective adsorption devices 5,6 and also drug delivery systems. [7][8][9][10] The functionalization is made through physical 11,12 or chemical routes, 13,14 doping with different atoms 15 and oxidation reactions [16][17][18][19][20][21][22] of the nanostructure surface. The latter process is oen responsible for improving the properties of carbon nanotubes (CNT) and nanocones (CNC) such as solubility in organic solvents and dispersion in polar solvents such as water.…”

Section: Introductionmentioning

confidence: 99%

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Oxidized single-walled carbon nanotubes and nanocones: a DFT study

2017

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“…In ref. 8 we show that the M06-2x 39 functional showed a best performance for describing the electronic correlation and dispersion effects for a model corannulene-cisplatin complex.…”

Section: Methodsmentioning

confidence: 88%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

2017

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“…Detailed analysis of NMR chemical shifts may provide specific information regarding molecular structure . Molecular modeling associated with density functional theory (DFT) has been widely employed by our group in studies at the molecular level of the action mechanism of potential drugs candidates for the treatment of cancer and other diseases. De Souza et al .…”

Section: Introductionmentioning

confidence: 99%

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of ¹H NMR Chemical Shifts

Souza

Silva

2018

ChemistryOpen

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As the knowledge of the predominant molecular structure of antioxidant and anticancer flavonoid rutin in solution is very important for understanding the mechanism of action, a quantum chemical investigation of plausible rutin structures including solvent effects is of relevance. In this work, DFT calculations were performed to find possible minimum energy structures for the rutin molecule. 1H NMR chemical shift DFT calculations were carried out in DMSO solution using the polarizable continuum model (PCM) to simulate the solvent effect. Analysis of the experimental and theoretical 1H NMR chemical shift profiles offers a powerful fingerprint criterion to determine the predominant molecular structure in solution. Therefore, our aim is to find the best match between experimental (in DMSO‐d) and theoretical (PCM–DMSO) 1H NMR spectrum profiles. Among 34 optimized structures located on the potential energy surface, we found that structure 32, with a B‐ring deviated 30° from a planar configuration (geometry usually assumed for polyphenols), showed an almost perfect agreement with experimental the 1H NMR pattern when compared to the corresponding fully optimized planar geometry. This structure is also predicted as the global minimum based on room‐temperature Gibbs free energy calculations in solution and, therefore, should be experimentally observed. This is new and valuable structural information regarding structure–activity relationship studies, and such information is hard to obtain by experimentalists without the aid of the X‐ray diffraction technique.

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“…Currently, platinum antitumor drugs are still considered the most efficient agents for the treatment of some types of cancer . Cisplatin, besides being one of the oldest antitumor drugs, is also one of the most studied . However, compounds derived from natural flavonoids widely known for their antibacterial, antiviral, antioxidant, and anti‐inflammatory biological activities have been shown to be promising anticancer agents, mainly the kaempferol‐type polyphenol molecule …”

Section: Introductionmentioning

confidence: 99%

A DFT study of molecular structure and ¹H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

Souza

Soeiro

2018

Int J of Quantum Chemistry

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The polyphenol compound Kaempferol, a relevant member of the class of flavonoids, is a good example where coordination to Zn(II) ion was found to improve the anticancer effects compared to the free ligand. Determination of the metal‐complex molecular structure (and binding sites on Kaempferol) in the liquid phase is fundamental for an understanding of biological activities. Experimental UV‐Vis and EPR data only provide indirect evidence or limited structural information. Therefore, theoretical study of structural and spectroscopic properties of the metal‐polyphenol complex, using computational quantum chemistry methods, is certainly relevant as starting point for the investigation of mechanism of action at a molecular level. In this article, we used the density functional theory (DFT) methodology to predict the molecular structure of [Zn(Kaempferol)(H2O)n]+ and [Zn(Kaempferol)2(H2O)n] complexes (n = 0, 2, or 4) and B‐ring nonplanar conformation of flavonoid using as strategy the best match between theoretical and experimental 1H NMR, IR, and UV‐Vis spectroscopic data in solution. These are valuable information for further studies involving structure‐activity relationship.

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DFT study of cisplatin@carbon nanohorns complexes

Cited by 42 publications

References 53 publications

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of ¹H NMR Chemical Shifts

A DFT study of molecular structure and ¹H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

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DFT study of cisplatin@carbon nanohorns complexes

Cited by 42 publications

References 53 publications

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Oxidized single-walled carbon nanotubes and nanocones: a DFT study

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1H NMR Chemical Shifts

A DFT study of molecular structure and 1H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity

Contact Info

Product

Resources

About

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of ¹H NMR Chemical Shifts

A DFT study of molecular structure and ¹H NMR, IR, and UV‐Vis spectrum of Zn(II)‐kaempferol complexes: A metal‐flavonoid complex showing enhanced anticancer activity