Temperature and Solvent Influence of MWNT (<i>M</i> = 1,2,3) for Nano Drug Delivery and mRNA Binding: A Normal Mode Analysis

Моллаамин, Ф.; Ilkhani, Alireza; Ardakani, S A Mahdavi; Faridchehr, Afsaneh; Bonsakhteh, Behnaz; Tohidi, Sogand; Monajjemi, Majid

doi:10.1166/jctn.2015.4046

Cited by 6 publications

(4 citation statements)

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“…The type attracting most attention is the single-wall CNT, which has a diameter deserving the name of "nanotube" of 0.4 to 2 nanometers. [50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65] The length is usually in the order of microns, but singlewall CNT with a length about centimeters have recently released. The extremities of the CNT have usually closed with lids of the graphite sheet.…”

Section: Introductionmentioning

confidence: 99%

Functionalized Mesoporous Silica Nanoparticle for Levodopa Delivery: A Combination with SWCNTs

Shadmani¹,

MehdizadehBarforushi²,

Shakibayifar³

et al. 2016

j comput theor nanosci

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Parkinson's disease (PD) is the second most common neurodegenerative disorder, affecting 1.5% of the global population over 65 years of age. Levodopa (LD), a phenolic compound, is the most frequently prescribed drug for the treatment of PD. In this work, we have studied the LD adsorbed covalently and non-covalently on M41-APTES using B3LYP and M06-2X method and 6-31G * * at different distances. The 1 H and 13 C, 17 O and 15 N nuclear magnetic resonance (NMR), ChelpG and NBO were carried out by DFT method for M41-APTES-LD at 1.5 and 3.5 Å. Density functional theory (DFT) calculations were performed using GAMESS-US package of program. In this work the 1H, 13 C, NMR parameters and iso , aniso , and , for M41-APTES-LD at 1.5 Å and 3.5 Å have been calculated. We have shown the N11-N92 and N92-N95 bond has high hyper-conjugation energy than other bonds.

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Section: Introductionmentioning

confidence: 99%

Functionalized Mesoporous Silica Nanoparticle for Levodopa Delivery: A Combination with SWCNTs

Shadmani¹,

MehdizadehBarforushi²,

Shakibayifar³

et al. 2016

j comput theor nanosci

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“…As a rule, sulfonamides are bacteriostatic, and rely on cellular and humoral host defenses for full eradication of a bacterial infection. [1][2][3][4][5][6] Sulfonamides represent an important class of medicinally important compounds which are extensively used as antitumor, hypo-glycemic, anti-thyroid, anti-carbonic anhydrase, anti-inflammatory, diuretic, COX-inhibitors, the enzyme dihydropteroate synthetize (DHPS)-the key enzyme involved in folate synthesis, anti-impotence drugs and also have been used as azodyes for achieving improved light stability, water solubility and fixation to fiber. [7][8][9][10][11][12][13][14][15][16][17][18][19][20] Sulfonamide antibiotics are persistent pollutants of aquatic bodies, known to induce high levels of bacterial resistance.…”

Section: Introductionmentioning

confidence: 99%

Carbon Nanotubes as the Specific Drug Delivery for Sulfonamides Antibiotics: Instead of Injection

Bashiz¹,

Monajjemi²

2015

j comput theor nanosci

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Sulfonamides were the first antimicrobial to be developed and their discovery laid the foundation for many of the concepts and techniques used in modern drug discovery. Sulfonamide-based compounds were extensively used for antibacterial agents and are the second antimicrobial agents. Moreover, Antibiotics are widely used in human and veterinary medicine for the prevention and treatment of bacterial infectious diseases. An important but often disregarded aspect of antibiotic use is the fate of antibiotic residues entering the environment. The investigation of sulfonamides intra single-walled carbon nanotube (SWCNT) has been studied by theoretical methods. It has been established the best structural and functional of sulfonamide. A number of computational chemistry studies carried out to understand the conformational preferences that may be attributed to stereo electronic effects. These results show the minimized structure of sulfonamide intra SWCNT, calculated potential energy for important dihedral angles, and the effect of temperature on geometry of optimized structure. However, the sulfonamide-SWCNT compound has been displayed different spectrum of gas phase and solvent NMR by GIAO approximation, which appears the results of the determination of the number of active sites in sulfonamide-SWCNT that has the most shifting at indicated model. This model provides an atomistic analysis of the sulfonamide-SWCNT strategy and its implications for further investigations of drugs.

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“…So understanding the exact structure of methamphetamine and its derivate has attracted more attention in order to find the exact mechanism of methamphetamine acting in the body [20][21][22][23][24] .…”

Section: Introductionmentioning

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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Temperature and Solvent Influence of MWNT (M = 1,2,3) for Nano Drug Delivery and mRNA Binding: A Normal Mode Analysis

Cited by 6 publications

References 0 publications

Functionalized Mesoporous Silica Nanoparticle for Levodopa Delivery: A Combination with SWCNTs

Functionalized Mesoporous Silica Nanoparticle for Levodopa Delivery: A Combination with SWCNTs

Carbon Nanotubes as the Specific Drug Delivery for Sulfonamides Antibiotics: Instead of Injection

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

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