• Bulletin of the Korean Chemical Society
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• 제26권5호
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• pp.769-775
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• 2005

An efficiency of Monte Carlo (MC) docking simulations was examined for the prediction of chiral discrimination by cyclodextrins. Docking simulations were performed with various computational parameters for the chiral discrimination of a series of 17 enantiomers by $\beta$-cyclodextrin ($\beta$-CD) or by 6-amino-6-deoxy-$\beta$-cyclodextrin (am-$\beta$-CD). A total of 30 sets of enantiomeric complexes were tested to find the optimal simulation parameters for accurate predictions. Rigid-body MC docking simulations gave more accurate predictions than flexible docking simulations. The accuracy was also affected by both the simulation temperature and the kind of force field. The prediction rate of chiral preference was improved by as much as 76.7% when rigid-body MC docking simulations were performed at low-temperatures (100 K) with a sugar22 parameter set in the CHARMM force field. Our approach for MC docking simulations suggested that the conformational rigidity of both the host and guest molecule, due to either the low-temperature or rigid-body docking condition, contributed greatly to the prediction of chiral discrimination.

• 대한화장품학회지
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• 제25권1호
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• pp.120-136
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• 1999

A newly synthesized polyhydroxy aromatic compound(LG 106w) has good skin lightening effect. Inclusion complexation of LG 106w with $\beta$-cyclodextrin and its hydroxypropyl and dimethyl derivatives was studied by the solubility method, scanning electron microscopy and differential thermal analysis. A relationship between host and guest was clearly reflected in the magnitude of the stability constant(DM-$\beta$> HP-$\beta$>$\beta$ -cyclodextrin). Formulation problems, which resulted from its very low solubility in aqueous solution, were resolved by the inclusion formation. LG 106W from inclusions is much more water-soluble than pure one. The improvement of pH and temperature stability correlated with the increased solubility was also observed. Inclusion complex of LG 106w had similar activity to pure LG 106w on the inhibition of melanin synthesis in B-16 melanoma cell but showed lower irritation on cultured cell test in vitro. According to the results, cyclodextrins might be one of the reliable candidates for improving the availability of LG 106w.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.590-594
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• 2008

The inclusion complexes of cyclodextrins (CDs) with flavones in aqueous solution were investigated by phase solubility measurements. The effect of b -cyclodextrin (b -CD), heptakis (2,6-di-O-methyl) b -cyclodextrin (DM-b -CD) and 2-hydroxypropyl-b -cyclodextrin (HP-b -CD) on the aqueous solubility of three flavones, namely, chrysin, apigenin and luteolin was investigated, respectively. Solubility enhancements of all flavones obtained with three CDs followed the rank order: HP-b -CD > DM-b -CD > b -CD, and besides, CDs show higher stability constant on luteolin than that on others flavones. 1H-nuclear magnetic resonance (NMR) spectroscopy and molecular modeling was used to help establish the model of interaction of the CDs with luteolin. NMR spectroscopic analysis suggested that A-C ring, and part of the B ring of luteolin display favorable interaction with the CDs, which was also confirmed by docking studies based on the molecular simulation. The observed augmentation of solubility of luteolin by three CDs was explained by the difference of electrostatic interaction of each complex, especially hydrogen bonding.

• Journal of Electrochemical Science and Technology
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• 제14권1호
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• pp.51-58
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• 2023

The effective detection of human chorionic gonadotropin (HCG) is considerably important for the clinical diagnosis of both of early pregnancy and nonpregnancy-related diseases. In this work, a simple and sensitive electrochemical sandwich-type immunosensing platform was designed by synthesizing b-cyclodextrin (CD) functionalized graphene (CD/GN) hybrid as simultaneously sensing platform and signal transducer coupled with rhodamine b (RhB) as probe. In brief, GN offers large surface area and high conductivity, while CD exhibits superior host-guest recognition capability, thus the primary antibody (Ab1) of HCG can be bound into the cavities of CD/GN to form stable Ab1/CD/GN inclusion complex; meanwhile, the secondary antibody (Ab2) and RhB can also enter into the cavities, producing RhB/Ab2/CD/GN complex. Then, by using Ab1/CD/GN as sensing platform and RhB/Ab2/CD/GN as signal transducer (in which RhB was signal probe), a simple sandwich-type immunosensor was constructed. Under the optimum parameters, the designed immunosensor exhibited a considerable low analytical detection of 1.0 pg mL^-1 and a wide linearity of 0.002 to 10.0 ng mL^-1 for HCG, revealing the developed sandwich-type electrochemical immunosensing platform offered potential real applications for the determination of HCG.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.65-65
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• 2015

In this talk, I will introduce two topics. The first topic is the polymer light emitting diodes (PLEDs) using graphene oxide quantum dots as emissive center. More specifically, the energy transfer mechanism as well as the origin of white electroluminescence in the PLED were investigated. The second topic is the facile synthesis of eco-friendly III-V colloidal quantum dots and their application to light emitting diodes. Polymer (organic) light emitting diodes (PLEDs) using quantum dots (QDs) as emissive materials have received much attention as promising components for next-generation displays. Despite their outstanding properties, toxic and hazardous nature of QDs is a serious impediment to their use in future eco-friendly opto-electronic device applications. Owing to the desires to develop new types of nanomaterial without health and environmental effects but with strong opto-electrical properties similar to QDs, graphene quantum dots (GQDs) have attracted great interest as promising luminophores. However, the origin of electroluminescence (EL) from GQDs incorporated PLEDs is unclear. Herein, we synthesized graphene oxide quantum dots (GOQDs) using a modified hydrothermal deoxidization method and characterized the PLED performance using GOQDs blended poly(N-vinyl carbazole) (PVK) as emissive layer. Simple device structure was used to reveal the origin of EL by excluding the contribution of and contamination from other layers. The energy transfer and interaction between the PVK host and GOQDs guest were investigated using steady-state PL, time-correlated single photon counting (TCSPC) and density functional theory (DFT) calculations. Experiments revealed that white EL emission from the PLED originated from the hybridized GOQD-PVK complex emission with the contributions from the individual GOQDs and PVK emissions. (Sci Rep., 5, 11032, 2015). New III-V colloidal quantum dots (CQDs) were synthesized using the hot-injection method and the QD-light emitting diodes (QLEDs) using these CQDs as emissive layer were demonstrated for the first time. The band gaps of the III-V CQDs were varied by varying the metal fraction and by particle size control. The X-ray absorption fine structure (XAFS) results show that the crystal states of the III-V CQDs consist of multi-phase states; multi-peak photoluminescence (PL) resulted from these multi-phase states. Inverted structured QLED shows green EL emission and a maximum luminance of ~45 cd/m2. This result shows that III-V CQDs can be a good substitute for conventional cadmium-containing CQDs in various opto-electronic applications, e.g., eco-friendly displays. (Un-published results).