• Biomolecules & Therapeutics
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• v.32 no.3
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• pp.390-398
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• 2024

FoxO1, a member of the Forkhead transcription factor family subgroup O (FoxO), is expressed in a range of cell types and is crucial for various pathophysiological processes, such as apoptosis and inflammation. While FoxO1's roles in multiple diseases have been recognized, the target has remained largely unexplored due to the absence of cost-effective and efficient inhibitors. Therefore, there is a need for natural FoxO1 inhibitors with minimal adverse effects. In this study, docking, MMGBSA, and ADMET analyses were performed to identify natural compounds that exhibit strong binding affinity to FoxO1. The top candidates were then subjected to molecular dynamics (MD) simulations. A natural product library was screened for interaction with FoxO1 (PDB ID-3CO6) using the Glide module of the Schrödinger suite. In silico ADMET profiling was conducted using SwissADME and pkCSM web servers. Binding free energies of the selected compounds were assessed with the Prime-MMGBSA module, while the dynamics of the top hits were analyzed using the Desmond module of the Schrödinger suite. Several natural products demonstrated high docking scores with FoxO1, indicating their potential as FoxO1 inhibitors. Specifically, the docking scores of neochlorogenic acid and fraxin were both below -6.0. These compounds also exhibit favorable drug-like properties, and a 25 ns MD study revealed a stable interaction between fraxin and FoxO1. Our findings highlight the potential of various natural products, particularly fraxin, as effective FoxO1 inhibitors with strong binding affinity, dynamic stability, and suitable ADMET profiles.

• Transactions on Electrical and Electronic Materials
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• v.15 no.5
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• pp.257-261
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• 2014

Multilayered CdTe/PSS films were prepared by the electrostatic self-assembly method in an aqueous medium. Positively-charged cadmium telluride (CdTe) nanoparticles and anionic polyelectrolyte, poly (sodium 4-styrene sulfonate) (PSS) were assembled alternately in order to build up a multilayered film structure. A linear proportion of absorbance to the number of bilayers suggests that an equal amount of CdTe was adsorbed after each dipping cycle, which resulted in the buildup of a homogenous film. The binding energies of elements (Cd and Te) in multilayered CdTe/PSS film shifted from those of the CdTe nanoparticles in the pure state. This result indicates that the interfacial electron densities were redistributed by the strong electrostatic interaction between the oppositely-charged CdTe and PSS. Electrochemical properties of the multilayered CdTe/PSS films were studied in detail by cyclic voltammetry (CV).

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.23 no.6
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• pp.296-301
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• 2013

Carbon coils could be synthesized using $C_2H_2/H_2$ as source gases and $SF_6$ as an incorporated additive gas under the thermal chemical vapor deposition system. A 304-type stainless steel was used as a substrate with nickel powders as the catalyst. The surface of the substrate was pretreated using a sand paper or a mechanical drill to enhance the production yield of the carbon coils. The characteristics of the deposited carbon nanomaterials on the substrates were investigated according to the surface state on the stainless steel substrate. The protrusion induced by the grooves on the substrate surface could enhance the formation of the carbon nanomaterials having the coils geometries. The cause for the enhancement of the carbon coils formation by the grooves was suggested and discussed with the surface energies for the interaction between as-growing carbon elements. Finally, we could obtain the massive production yield of the carbon coils by the surface pretreatment using SiC sand papers on the several tens grooved stainless steel substrate.

• Bulletin of the Korean Chemical Society
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• v.32 no.5
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• pp.1527-1533
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• 2011

The reaction of gas-phase atomic hydrogen with oxygen atoms chemisorbed on a silicon surface is studied by use of the classical trajectory approach. We have calculated the probability of the OH formation and energy deposit of the reaction exothermicity in the newly formed OH in the gas-surface reaction H(g) + O(ad)/Si${\rightarrow}$ OH(g) + Si. All reactive events occur in a single impact collision on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability is dependent upon the gas temperature and shows the maximum near 1000 K, but it is essentially independent of the surface temperature. The reaction probability is also independent upon the initial excitation of the O-Si vibration. The reaction energy available for the product state is carried away by the desorbing OH in its translational and vibrational motions. When the initial excitation of the O-Si vibration increases, translational and vibrational energies of OH rise accordingly, while the energy shared by rotational motion varies only slightly. Flow of energy between the reaction zone and the solid has been incorporated in trajectory calculations, but the amount of energy propagated into the solid is only a few percent of the available energy released in the OH formation.

• Bulletin of the Korean Chemical Society
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• v.31 no.2
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• pp.453-456
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• 2010

The structural and energetic preferences of thiacalix[4]biscrown-5 with and without alkali metal ions ($Na^+$, $K^+$, $Rb^+$, and $Cs^+$) have been theoretically investigated for the first time using molecular dynamic (MD) simulations and density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)) methods. The formation of the metal ion complex by the host is mainly driven by the electrostatic attraction between crown-5 oxygens and a cation together with the minor contribution of the cation-$\pi$ interaction between two facing phenyl rings around the cation. The computed binding energies and the atomic charge distribution analysis for the metal binding complexes indicate the selectivity toward a potassium ion. The theoretical results herein explain the experimentally observed extractability order by this host towards various alkali metal ions. The physical nature and the driving forces for cation recognition by this host are discussed in detail.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1323-1328
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• 2014

Molecular structures of the various conformational stereoisomers of 2,8,14,20-cyanophenyl pyrogallol[4]arenes 1 were optimized using the mPW1PW91 (hybrid Hartree-Fock density functional) calculation method. The total electronic and Gibbs free energies and the normal vibrational frequencies of the different structures from three major conformations (CHAIR, TABLE, and 1,2-Alternate) of the four stereoisomers [1(rccc), 1(rcct), 1(rctt), and 1(rtct)] were analyzed. The mPW1PW91/6-31G(d,p) calculations suggested that $1(rcct)_{1,2-A}$, 1(rctt)CHAIR, and $1(rtct)_{CHAIR}$ were the more stable conformations of the respective stereoisomers. Hydrogen bonding is the primary factor for the relative stabilities of the various conformational isomers, and maximizing the ${\pi}-{\pi}$ interaction between the cyanophenyl rings is the secondary factor. The calculated IR spectra of the more stable conformers [$1(rctt)_{CHAIR}$, $1(rcct)_{1,2-A}$, $1(rtct)_{CHAIR}$] were compared with the experimental IR spectrum of $1(rtct)_{CHAIR}$.

• Journal of the Korean Chemical Society
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• v.23 no.6
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• pp.374-384
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• 1979

Hydration scheme and hydration energy are determined in ${\alpha}$ cage of zeolite NaA. The selectivity between Na(1) and Na(2) is determined from energy calculation. The waters in ${\alpha}$ cage form a distorted dodecahedral cage. The average binding energies of water(1), water(2) and water(3) are -29.847, -25.344 and -15.888 kcal/mole respectively. The positions of oxygens of hydrated waters are in good agreement with the X-ray data. The heat of immersion curve is also obtained. This result is in good agreement with the differential heat of sorption curve obtained from differential thermal analysis. It is concluded that theoretical method provides considerable uses in the determination and understanding of the hydration and interaction energy of zeolites sorbate binding.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.723-727
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• 2003

Recently the ab initio effective valence shell Hamiltonian method $H^v$ has been extended to treat spin-orbit coupling in atoms or molecules. The quasidegenerate many-body perturbation theory based $H^v$ method has an advantage of determining the spin-orbit coupling energies of all valence states for both the neutral species and its ions with a similar accuracy from a single computation of the effective spin-orbit coupling operator. The new spin-orbit $H^v$ method is applied to calculating the fine structure splittings of the valence states of SiH, $SiH^+$, and $SiH^{2+}$ not only to assess the accuracy of the method but also to investigate the spin-orbit interaction of highly excited states of SiH species. The computed spin-orbit splittings for ground states are in good agreement with experiment and the few available ab initio computations. The ordering of fine structure levels of the bound and quasi-bound spin-orbit coupled valence states of SiH and its ions, for which neither experiment nor theory is available, is predicted.

• Journal of Astronomy and Space Sciences
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• v.31 no.4
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• pp.295-301
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• 2014

Whistler mode chorus wave is considered to play a critical role in accelerating and precipitating the electrons in the outer radiation belt. In this paper we test a conventional scenario of triggering chorus using THEMIS satellite observations of waves and particles. Specifically, we test if the chorus onset is consistent with development of anisotropy in the electron phase space density (PSD). After analyzing electron PSD for 73 chorus events, we find that, for ~80 % of them, their onsets are indeed associated with development of the positive anisotropy in PSD where the pitch angle distribution of electron velocity peaks at 90 degrees. This PSD anisotropy is prominent mainly at the electron energy range of ${\leq}$ ~20 keV. Interestingly, we further find that there is sometimes a time delay among energies in the increases of the anisotropy: A development of the positive anisotropy occurs earlier by several minutes for lower energy than for an adjacent higher energy.

• Journal of the Korean Chemical Society
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• v.25 no.4
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• pp.207-213
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• 1981

Conformations of thioacetamide (TAA) and its protonated form were determined using the CNDO/2 method, and the intermolecular interaction energies between the protonated TAA and water were calculated. It was found that: (1) protonation occurs preferentially on the N rather than on the S atom, (2) the stabilization energy of intermolecular perturbation between the protonated TAA and water was also large for the N-protonated TAA. This causes preferential CS bond cleavage due to large antibonding nature of the CS bond in the LUMO, and leads to an orbital controlled reaction.