Thermodynamic study of solvent effects on nanostructures: phosphatidylserine and phosphatidylinositol membranes

Monajjemi, Majid; Farahani, Nasrin; Моллаамин, Ф.

doi:10.1080/00319104.2010.527842

Cited by 18 publications

(12 citation statements)

References 22 publications

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“…The dielectric continuum models like the self-consistent reaction field approach are efficient in applying account the long range of solutesolvent electrostatic interactions and the effect of solvent polarization. Another theoretical level is combination of molecular mechanics (MM) solvent molecule with quantum mechanics level (QM) for electronic structure of the solute molecule named QM/MM which can modify deficiency of the dielectric continuum model [61,62].…”

Section: Theoretical Background and Methodologymentioning

confidence: 99%

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Моллаамин

Monajjemi

2021

J. Chil. Chem. Soc.

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Based on CoVs, the genomic structure is arranged in a +ssRNA with approximately 30 kb in length which is the biggest known RNA viruses including a 5′-cap structure and 3′-poly-A tail. CoVs, (positive stranded RNA viruses), can infect humans and multiple species of animals, cause enteric, respiratory, and central nervous system diseases in many species. These viruses are important for anti-CoV drug delivery through a pivotal function in viral gene expression and replication through the proteolytic processing of replicase polyproteins. In this paper, it has been illustrated the linkage of 6 inhibitors of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2-oxazole-5-carboxamide, "inh1", NSC 158362, "inh2",JMF 1586 ,"inh3",(N-(2-aminoethyl)-1-1ziridine-ethanamine) , "inh4" ,[(Z)-1-thiophen-2ylethylideneamino]thiourea, "inh5" and Vanillinbananin, "inh6", to CoVs by forming the complexes of "inhibitor-CoV" in water phase through the H-bonding using some physico-chemical properties including heat of formation , Gibbs free energy , electronic energy , charge distribution of active parts in the hydrogen bonding ,NMR estimation of inhibitor jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the CoV, positive frequency and intensity of different normal modes of these structures.The theoretical calculations were done at various levels of theory in water simulated medium to gain the more accurate equilibrium geometrical results, and infrared spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually determined to elucidate the structural flexibility and substrate binding of six inhibitors including jointed to TMH, inh[1-6]-TMH. A comparison of these structures with two configurations provides new insights for the design of substrate-based inhibitors targeting CoV. This indicates a feasible model for designing wide-spectrum inhibitors against CoV-associated diseases.The structure-based optimization of these structures has yielded two more efficacious lead compounds, N and O atoms through forming the hydrogen bonding (hydrogen-bonding) with potent inhibition against CoV (Tyr160-Met161-His162) because of water polar medium which has been abbreviated as TMH in this paper.

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Section: Theoretical Background and Methodologymentioning

confidence: 99%

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Моллаамин

Monajjemi

2021

J. Chil. Chem. Soc.

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“…Thus, by utilizing a Hartree-Fock method, we studied the effects of different solvents on interaction of levodopa with open-end of SWCNT within the Onsager self-consistent reaction field (SCRF) model, and the temperature effects on the stability of the interaction between levodopa and single-walled carbon in various solvents. [65][66][67][68][69][70][71][72][73][74][75][76][77][78][79][80][81][82][83] …”

Section: Introductionmentioning

confidence: 99%

“…Two years later single walled nanotubes were reported. [70][71][72][73][74][75][76][77][78][79][80][81][82][83] SWCNTs have considered as the leading candidate for nano-device applications because of their one-dimensional electronic bond structure, molecular size, and biocompatibility, controllable property of conducting electrical current and reversible response to biological reagents hence SWCNTs make possible bonding to polymers and biological systems such as DNA and carbohydrates.…”

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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“…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 [51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68][69] .…”

Section: Introductionmentioning

confidence: 99%

Nano Particles @ Calix Arenas Via Aqueous Solution

Dehghani¹

2015

Orient. J. Chem

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The electronic structure and magnetic properties of Al 2 O 3 , GaN and Fe 3 O 4 @ Calix (8) COOH have been studied using ONIOM and DFT methods. The studies focus on how to improve the adsorption of some nano particles solution aqueous for achieving good magnetic and functionalized potential performances. The results revealed that the Fe3O4@ Calix (8) COOH and some of its derivations exhibited better thermodynamic stability. Furthermore, the particle size and magnetic property of the GaN@ Calix (8) COOH nanoparticles can be controlled by the aqueous. The electrical properties such as NMR Shielding, electron densities, energy densities, potential energy densities, ELF, LOL, ellipticity of electron density, eta index and ECP for nanoparticles@ Calix (8)COOH have been calculated.

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Thermodynamic study of solvent effects on nanostructures: phosphatidylserine and phosphatidylinositol membranes

Cited by 18 publications

References 22 publications

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

Thermodynamic Research on the Inhibitors of Coronavirus Through Drug Delivery Method

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

Nano Particles @ Calix Arenas Via Aqueous Solution

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