Theoretical Studies of Solvent Effects on Binding of Sn (CH<sub>3</sub>)<sub>2</sub>(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Monajjemi, Majid; Sobhanmanesh, Amir; Моллаамин, Ф.

doi:10.1080/1536383x.2011.574325

Cited by 6 publications

(6 citation statements)

References 44 publications

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“…Also, the graphs of HNMR and CNMR based on isotropic magnetic shielding constants  iso (ppm), anisotropic magnetic shielding tensors  aniso (ppm) and Chemical shifts ´ (ppm) for effective compoun -CNT systems are listed in Figs2,3 [85][86][87][88] .…”

Section: Resultsmentioning

confidence: 99%

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Bonsakhteh¹,

Rustaiyan²

2014

Orient J Chem

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Section: Resultsmentioning

confidence: 99%

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Bonsakhteh¹,

Rustaiyan²

2014

Orient J Chem

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“…The optimized geometrical parameters, such as Dipole moment (Debye), nitrogen charge, structure formation energy (HF: kcal/mole), enthalpies (H) and Gibbs free energy (G) are listed in Table 1.As shown in Table 1, the chlorine derivate has the lowestÄG is 99.7307677 Kcal/mol and the methamphetamine molecule has the largest G is 121.29689 Kcal/mol.The Cl-mta molecule has the lowestÄH is 148.321687 Kcal/mol and the methamphetamine molecule has the largest H is 153.048689 Kcal/mol.Therefore, the formation of chlorinated derivatives requires less energy 39,40 .…”

Section: Geometriesmentioning

confidence: 99%

Computational investigation of methamphetamine and its halogenated derivatives as the main source of pain and skin itching

Far¹

2014

Orient J Chem

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The structures and stabilityof methamphetamine and its halogenated derivatives as the main causes of increasing blood pressure, heart rate and arrhythmia chronic has been investigated Via NMR, Frequencies Calculation and CHELPG analysis. The structures of methamphetamine and halogenated derivatives were designed primarily using of Chem. Bio Draw and their geometry has been optimized at the MP2/6-31Gcomputational level. Frequencies calculations have been carried out to confirm that the structures obtained correspond to energetic minima. According to the obtained thermodynamic parameters, the Gibbs free energy (ÄG) and standard enthalpies (ÄH) of all these molecules are positive and theyhave unstable structure.Moreover the Natural Bond Orbital (NBO) analysis has provided the detailed insight into the type of hybridization and the nature of bonding inthese molecules.Key words:Methamphetamine;NMR; CHELPG;Computational methamphetamine is a clear and colorless liquid with an odor characteristic of geranium leaves and it has a chiral center with two enantiomers; In contrast, the amphetamine hydrochloride salt is odorless with a bitter taste 5-9 .Methamphetamine causes increasing in blood pressure, heart rate and arrhythmiachronic which causeweight loss, tooth decay, hallucinations, pain, and skin itching.

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“…In order to known the catechin bioavailability and metabolism, it is necessary to evaluate their biological activity within target tissues [28][29][30][31][32][33][34][35][36] .…”

Section: Number Of Atom Atommentioning

confidence: 99%

Anti-cancer properties of green Tea Probed viaquantum mechanics calculations

Chitsazan¹

2015

Orient. J. Chem

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Tea, from the plant camellia sinensis, is consumed in different parts of the world as green, black or oolong tea. Among all of these, however, the most significant effects on human health have been observed with the consumption of green tea. Green tea contains polyphenols, which include flavanols, flavandiols, flavonoids, and phenolic acids. Most of the green tea polyphenols (GTPs) are flavonols, commonly known as catechins. There are four kinds of catechins mainly find in green tea: epicatechin, epigallocatechin, epicatechin-3-gallate, and EGCG. Green tea catechins have demonstrated significant antioxidant, anticarcinogenic, anti-inflammatory, thermogenic, probiotic, and antimicrobial properties in numerous human, animal, and in vitro studies. In the present study, four type catechins of green tea were studied. For each catechin ab initio method was employed for calculations and related parameters were computed.

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Theoretical Studies of Solvent Effects on Binding of Sn (CH₃)₂(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Cited by 6 publications

References 44 publications

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Computational investigation of methamphetamine and its halogenated derivatives as the main source of pain and skin itching

Anti-cancer properties of green Tea Probed viaquantum mechanics calculations

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Theoretical Studies of Solvent Effects on Binding of Sn (CH3)2(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Cited by 6 publications

References 44 publications

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Nano drug delivery Study of Anticancer Properties on Jackfruit using QM/MM Methods

Computational investigation of methamphetamine and its halogenated derivatives as the main source of pain and skin itching

Anti-cancer properties of green Tea Probed viaquantum mechanics calculations

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Product

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Theoretical Studies of Solvent Effects on Binding of Sn (CH₃)₂(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube