• Bulletin of the Korean Chemical Society
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• v.32 no.1
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• pp.251-262
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• 2011

Human ether-a-go-go related gene (hERG) potassium channel blockade, an undesirable side effect which might cause sudden cardiac death, is one of the major concerns facing the pharmaceutical industry. The purpose of this study is to develop an in silico QSAR model which uncovers the structural parameters of T-type calcium channel blockers to reduce hERG blockade. Comparative molecular similarity indices analysis (CoMSIA) was conducted on a series of piperazine and benzimidazole derivatives bearing methyl 5-(ethyl(methyl)amino)-2-isopropyl-2-phenylpentanoate moieties, which was synthesized by our group. Three different alignment methods were applied to obtain a reliable model: ligand based alignment, pharmacophore based alignment, and receptor guided alignment. The CoMSIA model with receptor guided alignment yielded the best results : $r^2$ = 0.955, $q^2$ = 0.781, $r^2_{pred}$ = 0.758. The generated CoMSIA contour maps using electrostatic, hydrophobic, H-bond donor, and acceptor fields explain well the structural requirements for hERG nonblockers and also correlate with the lipophilic potential map of the hERG channel pore.

• Bulletin of the Korean Chemical Society
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• v.29 no.9
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• pp.1717-1722
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• 2008

The 70 kDa heat-shock protein (Hsp70) involved in various cellular functions, such as protein folding, translocation and degradation, regulates apoptosis in cancer cells. Recently, it has been reported that the green tea flavonoid (−)-epigallocatechin 3-gallate (EGCG) induces apoptosis in numerous cancer cell lines and could inhibit the anti-apoptotic effect of human Hsp70 ATPase domain (hATPase). In the present study, docking model between EGCG and hATPase was determined using automated docking study. Epi-gallo moiety in EGCG participated in hydrogen bonds with side chain of K71 and T204, and has metal chelating interaction with hATPase. Hydroxyl group of catechin moiety also participated in metal chelating hydrogen bond. Gallate moiety had two hydrogen bondings with side chains of E268 and K271, and hydrophobic interaction with Y15. Based on this docking model, we determined two pharmacophore maps consisted of six or seven features, including three or four hydrogen bonding acceptors, two hydrogen bonding donors, and one lipophilic. We searched a flavonoid database including 23 naturally occurring flavonoids and 10 polyphenolic flavonoids with two maps, and myricetin and GC were hit by map I. Three hydroxyl groups of B-ring in myricetin and gallo moiety of GC formed important hydrogen bonds with hATPase. 7-OH of A-ring in myricetin and OH group of catechin moiety in GC are hydrogen bond donors similar to gallate moiety in EGCG. From these results, it can be proposed that myricetin and GC can be potent inhibitors of hATPase. This study will be helpful to understand the mechanism of inhibition of hATPase by EGCG and give insights to develop potent inhibitors of hATPase.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.30 no.2
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• pp.153-158
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• 2004

In cosmetics, the saturated lecithin, one of the main surfactants to prepare liposome has been used for its stability but it has been substituting with unsaturated lecithin which has excellent skin affinity and penetration property. So we studied to prepare nano-liposome that size of particles were below than 50nm by unsaturated lecithin. It was important that many factors including solvent such as propylene glycol, pH balance, homogenizing pressure, various cosurfactants and stabilizers to make stable nano-liposome. In our experimental conditions, cosurfactants with stearate class as lipophilic part were more suitable than others for our purpose. But in liposome by saturated lecithin, cosurfactants had negative effect and appropriate amount of oil should be used to be stable. These results indicated that unsaturated lecithin were more suitable than saturated lecithin to prepare nano-liposome.

• Journal of Pharmaceutical Investigation
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• v.34 no.2
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• pp.115-123
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• 2004

Geniposide and its related iridoid compounds have been used in traditional herbal medicine for thε treatment of Jaundice hepatic diseases and various inflammatorys. For the purpose to increase trandsdermal absorption, the hydrolyzed products of Gardeniae Furctus were identified and assayed of active ingredients and investigated trandsdermal absorption and anti-inflammatory effects. Geniposide was hydrolyzed to genipin by ${\beta}-glucosidase$ and it was suggested that genipin was more suitable form than geniposide for transdermal absorption by its lipophilic property. Using Franz type diffusion cell and the skin of hairless mouse, the permeation rate of hydrolyzed products and their emulsion preparation were determined. Genipin have more increased absorption ratio through the skin of hairless mouse than geniposide. Also, the emulsion of hydrolyzed products of extracts showed higher permeability than that of nonhydrolyzed preparations. After 9 hours $280.85\;{\mu}g/cm^2$ of genipin was absorbed and $193.52\;{\mu}g/cm^2$ in case of geniposide. The Js of geniposide and genipin were $26.27{\pm}4.11\;{\mu}g/cm^2/hr$ and $40.35{\pm}5.04\;{\mu}g/cm^2/hr$ respectively. After carrageenan injection, the swelling was increased repidly to 24 hr and maintained as plateau. but emulsion group weer reached about 2.5 mL and the swelling decreased successively form 24 hr to 72 hr. The anti-inflammation effects of extracts and hydrolyzed products emulsion were increased with significant difference with control group after 24 hr, 48 hr and 72 hr. In carrageenan induced edema, inhibition of swelling was increased in case of hydrolyzed product emulsion compare with nonhydrolyzed group at 24 hr, 48 hr and 72 hr after swelling. In histological study, the anti-inflammatory effects of hydrolyzed products were remarkable at 48 hr and 72 hr compare with nonhydrolyzed. Hydrolyzed products of Gardeniae Fructus extracts containing genipin would be a suitable preparation to increase the transdermal absorption and anti-inflammatory effects.

• Korean Journal of Environmental Agriculture
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• v.34 no.1
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• pp.52-56
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• 2015

BACKGROUND: Three commercial biopesticides containing derris extract, which is permitted as a commercial biopesticide substances by the Environmentally-friendly Agriculture Promotion Act, have been marketed in Korea. But, the quantitative analytical method of active substances for crop protection in biopesticides containing derris extract has not known. METHODS AND RESULTS: Solid phase extraction (SPE) cartridge clean-up method for the quantitative analysis of rotenone and deguelin in biopesticides containing derris extract was developed and validated by ultra-performance liquid chromatography (UPLC). The clean-up method was established using hydrophilic lipophilic balance (HLB) SPE cartridges for the bioactive substances in biopesticides containing derris extract, and the eluate was analyzed to quantify the rotenone and deguelin by the UPLC. LOQ and recovery rates of rotenone and deguelin were 0.085 and 0.044 mg/L, 95.7 and 93.3%, respectively. The content of rotenone and deguelin in three biopesticides containing derris extract were analyzed by the developed method, the results showed 0.001-0.236 and

• Journal of the Korean Wood Science and Technology
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• v.48 no.1
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• pp.95-106
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• 2020

The purpose of this study was to determine the effects of coniferous essential oils (EOs) blended films on insect repellence and crop productivity. Low-density polyethylene (LDPE) film is widely used, especially in agriculture and for food packaging. Ethylene vinyl acetate was blended with LDPE to reduce volatilization of EOs. An EO from Japanese cypress (Chamaecyparis obtusa) was incorporated into the blend film to conduct field research on antimicrobial and insect repellent properties. Among the various concentrations of EO, the highest concentration (2.5%) showed the highest efficiency in terms of pesticidal activity. The ability to inhibit microbial growth can be explained by the lipophilic properties of the EO component, and many studies have already demonstrated this. Agricultural films containing all types of EO have been tested on various crops such as chili, cucumber, Korean melon and have been able to verify their effectiveness in avoiding pests and increasing yields. From these results, it was found that it is reasonable to use a modified film such as a composite film containing an EO for agriculture. Thus, the modified film containing EO has undoubtedly shown impressive potential for reducing the use of pesticides in a variety of ways, not only for agricultural mulching film but also for food and agricultural product packaging. This product is an environmentally friendly chemical and is safe for agricultural and industrial and food packaging applications, among others. In particular, the use of agricultural films significantly reduces the use of pesticides, suggesting that farmers can increase their incomes by reducing working hours and costs, and increasing production.

• Journal of Radiation Industry
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• v.9 no.4
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• pp.193-198
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• 2015

Most of targeted therapies block the action of certain enzymes, proteins, or other molecules involved in the growth and spread of cancer cells to produce its cytotoxic effect. Either small molecule drugs or monoclonal antibodies are mostly used in targeted therapies. Unfortunately, targeted therapy has a certain degree of unwanted side effect like other cytotoxicity inducing chemotherapies. To overcome and to reduce unwanted side effects during a cancer therapy, recently radiopeptide therapies has got the worlds' attraction for the tumor targeting modalities due to its beneficial effect on less side effect compared to cytotoxic chemotherapies. Among radiopeptide therapies, $^{177}Lu$-DOTATATE is a major modality as an effective one invented so far in treating neuroendocrine tumor (NET) and it has been in clinical trials at least one decade. Although it does have rather effective therapeutic effect on NET, it has less effective in rather large solid tumor. There are many ways to improve or increase therapeutic effect of radiopeptide are a finding the potent small molecules to target the tumor site selectively, or a labeling with radioisotope of emitting high energy, or an improving its biological half-life by introducing different moieties to increase lipophilicity. Present study was focus to increase a biological half-life of radio somatostatin which will target the somatostatin receptor by altering the bifunctional chelator (BFCA) by introducing lipophilic moiety to the somatostatin, which would make the labeled peptide stay longer in the tumor site and thus it can intensify the therapeutic effect on tumor cell itself and around tissues.

• Bulletin of the Korean Chemical Society
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• v.14 no.6
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• pp.713-717
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• 1993

The crystal structure of the potassium salt of penicillin V has been studied by the X-ray crystallographic methods. Crystal data are as follows; potassium 3,3-dimethyl-7-oxo-6-phenoxyacetoamido-4-thia-1- azabicyclo[3.2.0]-heptane-2${\alpha}$-carboxylate, $K^+{\cdot}C_{16}H_{18}N_2O_5S^-$, $M_r$= 388.5, triclinic, Pl, a= 9.371 (1), b= 12.497 (2), c= 15.313 (2) ${\AA},\;{\alpha}= 93.74\;(2),\;{\beta}=99.32\;(1),\;{\gamma}=90.17\;(1)^{\circ},\;V=1765.7\;(2)\;{\AA}^3$, Z=4, $D_m=1.461\;gcm^{-1},\;{\lambda}(Cu\;K{\alpha})=1.5418\;{\AA},\;{\mu}=40.1\;cm^{-1}$, F(000)=808, T=296 K. The structure was solved by the heavy atom and difference Fourier methods with intensity data measured on an automated four-circle diffractometer. The structure was refined by the full-matrix least-squares method to a final R= 0.081 for 3563 observed $[I_0{\geq}2{\sigam}(I_0)]$ reflections. The four independent molecules assume different overall conformations with systematically different orientations of the phenyl groups although the penam moieties have the same closed conformations. There are intramolecular hydrogen bonds between the exocyclic amide nitrogen and phenoxy oxygen atoms. The penam moiety is conformationally very restricted although the carboxyl and exocyclic amide groups apparently have certain rotational degrees of freedom but the phenyl group is flexible about the ether bond despite the presence of the intramolecular N-H${\cdots}$O hydrogen bond. There are complicated pseudo symmetric relationships in the crystal lattice. The penam moieties are related by pseudo 20.5 screw axes and the phenyl groups by pseudo centers of symmetry. The potassium ions, related by both pseudo symmetries, form an infinite zigzag planar chain parallel to the b axis. Each potassium ion is coordinated to seven oxygen atoms in a severely distorted pentagonal bipyramid configuration, forming the infinite hydrophilic channels which in turn form the molecular stacks. Between these stacks, there are only lipophilic interactions involving the phenyl groups.

• Korean Journal of Plant Resources
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• v.32 no.4
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• pp.264-269
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• 2019

This research was performed to identify the anti-inflammatory constituent from the herb of Lycorus lucidus (Lamiaceae). The MeOH extract of this plant material and its two fractions, the lipophilic- ($CHCl_3$ fraction) and the hydrophilic fraction (BuOH fraction), were prepared to test anti-inflammatory activity. For this purpose, the inhibition rate on inducible nitric oxide synthase (iNOS) activity was assessed by determining nitric oxide (NO) formation in lipopolysaccharide (LPS)-induced macrophage 264.7 cells. The $CHCl_3$ fraction that greatly inhibited nitric NO formation was chromatographed to lead the isolation of ursolic acid. Since ursolic acid inhibited NO formation dose dependently in this study, this compound was considered as one of the active constituent responsible for anti-inflammation. However, the activity of rosmarinic acid isolated from the BuOH fraction was weak.

• YAKHAK HOEJI
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• v.58 no.3
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• pp.171-180
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• 2014

To enhance the in vitro permeation of lovastatin through excised hairless mouse and human cadaver skins, solubility was determined in various hydrophilic and lipophilic vehicles, and the effects of vehicles and penetration enhancers on the skin permeation from solution formulations were investigated. Solubility of lovastatin was highest in N-methyl-2-pyrrolidone (NMP) ($278.2{\pm}10.1$ mg/ml) and dimethyl sulfoxide (DMSO) ($162.2{\pm}9.7$ mg/ml). Among different pure vehicles used, NMP, DMSO, propylene glycol and isopropyl myristate provided some drug permeation ($6.9{\pm}1.1$, $5.9{\pm}1.6$, $3.0{\pm}0.5$ and $2.2{\pm}0.3{\mu}g/cm^2$ at 24 hr, respectively) through hairless mouse skin. The addition of oleic acid, linoleic acid and oleyl alcohol to DMSO showed the maximum permeation at around 5 v/v%, however, capric acid and caprylic acid had no enhancing effect. The increase of enhancer concentrations showed bell-shaped permeation rate, suggesting the presence of optimal concentration in lovastatin penetration. Increasing donor concentration from 10 mg/ml to 80 mg/ml in DMSO and a cosolvent of DMSO, NMP and DGME (3 : 3 : 4 v/v) did not show significant dose dependent permeation in both hairless mouse and human cadaver skins. The maximum lovastatin flux through human cadaver skin was found to be $0.87{\pm}0.46{\mu}g/cm^2$/hr with 5 v/v% linoleic acid and donor dose of 4 mg/0.64 $cm^2$ in the cosolvent. These results suggest that transdermal delivery of lovastatin would be feasible by establishing the optimal concentrations of donor dose and unsaturated fatty acids in appropriate vehicles.