• Journal of Integrative Natural Science
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• v.10 no.4
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• pp.209-215
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• 2017

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Topomer based Comparative Molecular Field Analysis (Topomer CoMFA) was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best Topomer COMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.487) and non cross-validated correlation coefficients ($r^2$ = 0.980). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.616. The steric and electrostatic contribution map show that presence of bulkier and electropositive group around cyclopropyl ring may contribute more for improving the biological activities of these compounds. The generated Topomer CoMFA model could be helpful for future design of novel and structurally related CXCR2 antagonists.

• Journal of Integrative Natural Science
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• v.10 no.4
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• pp.192-196
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• 2017

Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, topomer based Comparative Molecular Field Analysis (topomer CoMFA) was performed on a series of Xanthine oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best topomer CoMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.572) and non cross-validated correlation coefficients ($r^2$ = 0.937). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.553. The steric and electrostatic contribution map show that presence of bulky and electropositive group in indole thiazole ring is necessary for improving the biological activities of the compounds. The generated topomer CoMFA model could be helpful for future design of novel and structurally related xanthine oxidase antagonists.

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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• 2001.04a
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• pp.15-18
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• 2001

Sorption/desorption studies were conducted to determine sorption/desorption characteristics of phenolic compounds (phenol and 4-chlorophenol) in organically modified natural bentonite. The cationic exchange capacity (CEC) of bentonite was exchanged with a cationic surfactant, hexadecyltrimethylammonium (HDTMA), to enhance the removal capacity of organic phenol contaminants dissolved in aqueous solution. This modification produces a change of the surface property of bentonite from hydrophilic to organophilic. The single-solute and bi-solute competitive adsorptions were performed In batch mode to investigate the removal of two toxic organic Phenols, chlorophenol and 4-chlorophenol on the HDTMA-bentonite. The adsorption affinity of the 4-chlorophenol was higher than phenol due to higher octanol:water partition coefficient (Kow). The single-solute and bi-solute competitive desorptions were also performed investigate the competitive desorption of the phenolic compounds from HDTMA-bentonite. Freundlich model was used to analyze the single-solute adsorption/desorption results, while the IAST model predicted the hi-solute adsorption/desorption equilibria. The IAST model well predicted hi-solute competitive adsorption/desorption behaviors.

• YAKHAK HOEJI
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• v.59 no.4
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• pp.151-157
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• 2015

The purpose of this study is to demonstrate how lead compounds are best optimized with the application of in silico QSAR and PBPK modeling at the early drug discovery stage. Several predictive QSAR models such as $IC_{50}$ potency model, intrinsic clearance model and brain penetration model were built and applied to a set of virtually synthesized library of the BACE1 inhibitors. Selected candidate compounds were also applied to the PBPK modeling for comparison between the predicted animal pharmacokinetic parameters and the observed ones in vivo. This novel lead optimization strategy using QSAR and PBPK modelings could be helpful to expedite the drug discovery process.

• Textile Coloration and Finishing
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• v.20 no.4
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• pp.21-30
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• 2008

To understand the complex hydrogen bonding structure, several phenolic derivatives and benzoxazine model compounds are synthesized and characterized by Fourier transform infrared spectroscopy (FT-IR). The estimation of molar extinction coefficients for various types of hydrogen bonding species is systematically carried out by the curve-resolving of FT-IR spectra. The distribution of hydrogen bonding species in benzoxazine model dimers is quantitatively analyzed. It is revealed that benzoxazine dimers and BA-a polybenzoxazine are mainly composed of intramolecular interaction rather than intermolecular interaction.

• Mycobiology
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• v.45 no.4
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• pp.233-239
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• 2017

Drosophila melanogaster is a useful model organism that offers essential insights into developmental and cellular processes shared with humans, which has been adapted for large scale analysis of medically important microbes and to test the toxicity of heavy metals, industrial solvents and other poisonous substances. We here give a brief review of the use of the Drosophila model in medical mycology, discuss the volatile organic compounds (VOCs) produced by the opportunistic human pathogen, Aspergillus fumigatus, and give a brief summary of what is known about the toxicity of some common fungal VOCs. Further, we discuss the use of VOC detection as an indirect indicator of fungal growth, including for early diagnosis of aspergillosis. Finally, we hypothesize that D. melanogaster has promise for investigating the role of VOCs synthesized by A. fumigatus as possible virulence factors.

• Biomolecules & Therapeutics
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• v.7 no.4
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• pp.362-370
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• 1999

Propolis, a natural resinous compound collected from honey bees, contains many biochemical constituents(wax, flavonoids, phenolic compounds, etc.) and has been used in traditional medicines as early as 300 B.C. It was been demonstrated that ethanol, acetylsalicylic acid, ischemia reperfusion, non-steroidal antiin-flammatory drugs and stress induce gastric lesions by promoting the generation of reactive oxygen metabolites. Therefore, some drugs that are capable of scavenging or inhibiting the generation of reactive oxygen radicals might be expected to prevent the gastric mucosal injury. The aim of this study was 1) to examine the antiulcer effect of propolis, 2) to investigate the mechanism of action by determining gastric acid secretion, lipid per-oxidation, mucus content and proton pump ($H^+$/$K^+$-ATPase) activity on gastric mucus in varios experimental models, and finally, 3) to isolate and identify the pure compounds that exert antiulcer activity. Step 2-1 and 2-3 sub-sub fraction shoed a significant reduction of severity of gastirc damage at the dose of 25 mg/kg in various experimental models. We isolated 4 sub-sub-sub fractions by flash column chromatography of Step 2-1 sub-sub fraction and one sub-sub-sub fraction by recrystalization of Step 2-3 sub-sub fraction. The protective effects of propolis sub-sub-sub fraction manifested sifnificant effects in HCl-ethanol induced gastric erosion model and aspirin induced gastric ulcer model. These results showed that the gastric mucosal protective effect of propolis might result from the increase of mucus secretion, free radical scavenging effect as well as the reduction of acid secretion in accordance with the reduction of $H^+$/$K^+$-ATPase activitv. Three compounds were isolated and identified from sub-sub fraction of propolis which showed antiulcer effects. Subsequently, these compounds were identified as a flavonoid, namely, 2-acetoxy-5,7,-dihydroxy-flavanone, galangin and chrysin.

• Asian-Australasian Journal of Animal Sciences
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• v.33 no.7
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• pp.1209-1216
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• 2020

Objective: The present study aimed to evaluate the performance of odor abatement by using two different ventilation-biofilter systems with recycled stablized swine wastewater. Methods: The performance of odor removal efficiency was evaluated using two different ventilation-biofilter-recycled wastewater arrangements. A recirculating air-flow ventilation system connected to a vertical biofilter (M1) and a plug-flow ventilation system connected to a horizontal biofilter (M2) were installed. Water dripping over the surface of the biofilter was recycled at a flow rate of 0.83 L/h in summer and 0.58 L/h in winter to reduce odorous compounds and particulate matter (PM). The experiments were performed for 64 days with M1 and M2 to investigate how these two ventilation-biofilter systems influenced the reduction of odor compounds in the model houses. Odorous compounds, NH₃ and volatile organic compounds (VOCs) were analyzed, and microclimatic variables such as temperature, humidity, and PM were monitored. Results: Ammonia concentration inside M1 was about 41% higher on average than that in M2. PM and total suspended particles (TSPs) inside M1 were about 62.2% and 69.9%, respectively, higher than those in M2. TSPs in the model house were positively correlated with the concentration of NH₃ and VOCs. Conclusion: M2 emitted lower concentration of odorous compounds than M1. Moreover, M2 could maintain the optimum temperature condition for a swine house during the cooler season. The plug-flow ventilation-horizontal biofilter system could be used for pig houses to minimize air pollution produced by swine farming activities and maintain optimum microclimate conditions for pigs.

• Journal of Physiology & Pathology in Korean Medicine
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• v.38 no.1
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• pp.22-26
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• 2024

The purpose of this study was to identify the applicability, main compounds, and target genes of Cnidii Fructus (CF) in the treatment of gastritis using network pharmacology. The compounds in CF were searched in Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine (TM-MC). The target gene information of the compounds was collected from pubchem and cross-compared with the gastritis-related target gene information collected from Genecard to derive the target genes. Gene ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis were performed on the derived target genes. Afterwards, network analysis between compounds and disease target genes was performed using cytoscape. We identified 121 active compounds and 139 target genes associated with gastritis. Pathways derived from the GO biological process and KEGG pathway DB primarily focus on target genes related to inflammation (IL-6, IL-8, TNF production, NF-κB transcription factor activity, and NF-κB signaling pathway) and cell death (PI3K-Akt, FoxO). Major targets for CF treatment of gastritis include TP53, TNF, BCL2, EGFR, NFKB1, ABCB1, PPARG, PTGS2, IL6, IL1B, and SOD1, along with major compounds such as coumarin, osthol, hexadecanoic acid, oleic acid, linoleic acid, and stigmasterol. This study provided CF's applicability for gastritis, related compounds, and target information. Evaluating CF's effectiveness in a preclinical gastritis model suggests its potential use in clinical practice for digestive system diseases.

• YAKHAK HOEJI
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• v.40 no.6
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• pp.690-696
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• 1996

It has been known that many kinds of cancer are caused by continued proliferation or abnormal differentiation. Thus, recent approaches to anticancer therapy have been focused on developing drugs that induce differentiation of cancer cells to normal cells. A typical differentiation agent, all trans-retinoic acid, is unsuitable for anticancer drug because all trans-retinoic acid produces unfavorable side effects and cytotoxicity in normal cells. Therefore, we have screened some new differentiation-inducing compounds obtained from marine organisms using F9 teratocarcinoma stem cells as a model system. We observed that fatty acid. glycolipid, saponin, sphingosine and sterol compounds of marine organisms had differentiation-inducing activity in F9 cells, were determined by morphological changes and Northern blot analysis. The expression of differentiation marker genes, such as laminin B1, type IV collagen and retinoic acid receptor beta were induced by treatment with those compounds.