• Bulletin of the Korean Chemical Society
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• v.32 no.4
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• pp.1127-1128
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• 2011

• YAKHAK HOEJI
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• v.49 no.5
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• pp.428-436
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• 2005

DNA topoisomerase I(TOP1) helps the control of DNA replication, transcription and recombination by assist­ing breaking and rejoining of DNA double strand. Camptothecin (CPT) and its derivative, topotecan, are known to inhibit TOP1 by intercalating into TOP1-DNA complex. Recently various non-CPT intercalators are synthesized for a new class of TOP1 inhibitors. In this study, six compounds isolated from Poria cocos were investigated for their interaction with TOP1­DNA complex using the flexible docking program, FlexiDock. The binding modes were analyzed and compared with the TOP1 inhibition activities. The compounds that showed potent activity were intercalated between the + 1/-1 base pairs of DNA, located near the active site phosphotyrosine723 and formed hydrogen bonds with active site residues. On the other hand, compounds with no activity were not docked at all. The binding modes were well correlated with the inhibition activity, suggesting the possibility that potent inhibitors can be designed from the information presented by the docking study.

• Corrosion Science and Technology
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• v.21 no.1
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• pp.9-20
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• 2022

The aim of this paper is to study corrosion inhibition of Aluminum with Capparis decidua extract. The study was performed in a 1.0 M solution of hydrochloric acid (HCl) and was monitored both by measuring mass loss and by using electrochemical and polarization methods. A scanning electron microscopy (SEM) technique was also applied for surface morphology analysis. The results revealed high inhibition efficiency of Capparis decidua extract. Our data also determined that efficiency is governed by temperature and concentration of extract. Optimum (88.2%) inhibitor efficiency was found with maximum extract concentration at 45 o C. The results also showed a slight diminution of aluminum dissolution when the temperature is low. Based on the Langmuir adsorption model, Capparis decidua adsorption on the aluminum surface shows a high regression coefficient value. From the results, the activation enthalpy (∆H#) and activation entropy (∆S#) were estimated and discussed. In conclusion, the study clearly shows that Capparis decidua extract acted against aluminum corrosion in acidic media by forming a protective film on top of the aluminum surface.

• Journal of Integrative Natural Science
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• v.15 no.4
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• pp.171-177
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• 2022

ROS1 (c-ros oncogene) is one of the gene with mutation in NSCLC (non-small cell lung cancer). The increased expression of ROS1 is leading to the increase proliferation of cell, cell migration and survival. Crizotinib and Entrectinib are the drugs that have been approved by FDA against ROS1 protein, but recently patients started to develop resistance against Crizotinib and there is a need of new drug that could act as an effective drug against ROS1 for NSCLC. In this study, we have performed virtual screening, where compounds are taken from Zinc 15 dataset and molecular docking was performed. The top compounds were taken based upon their binding affinity and their interactions with the residues. The compounds stability and chemical reactivity was also studied through Density Functional theory and their properties. Further study of these compounds could reveal the required information of ROS1-inhibitor complex and in the discovery of potent inhibitors.

• Reproductive and Developmental Biology
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• v.31 no.3
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• pp.207-213
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• 2007

This study was carried out to examine gene expression altered in endometrium of Korean cattle (Hanwoo) with endometritis using microarray. In this study, 4,560 diferentially expressed genes (DEGs) were identified in the endometrium of Hanwoo. Of 4,560 DEGs, 2,026 genes were up-regulated, while 2,536 genes were down-regulated in endometritis. Of them, top 10 regulated genes were listed. Filamin A, pancreatic anionic trypsinogen, Rho GDP dissociation inhibitor alpha, collagen type VI alpha 1, butyrate response factor 2, aggrecanses-2, annexin 14, aminopeptidease A, orphan transporter v7-3, and epithelial stromal interaction 1 were up-regulated, while MHC class II antigen, integrin-binding sialoprotein, uterine milk protein precursor, down-regulated in colon cancer 1, glycoprotein 330, dickkopf-1, cfh protein, $Ca^{2+}-dependent$ secretion activator, UL16 binding protein 3, and proenkephalin were down-regulated in the endometritis. Our results suggest that these genes could be useful biomarkers for diagnosis Hanwoo's endometritis.

• Asian Pacific Journal of Cancer Prevention
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• v.16 no.9
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• pp.3817-3825
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• 2015

Background: The human protein methyl-transferase DOT1L catalyzes the methylation of histone H3 on lysine 79 (H3K79) at homeobox genes and is also involved in a number of significant processes ranging from gene expression to DNA-damage response and cell cycle progression. Inhibition of DOT1L activity by shRNA or small-molecule inhibitors has been established to prevent proliferation of various MLL-rearranged leukemia cells in vitro, establishing DOT1L an attractive therapeutic target for mixed lineage leukemia (MLL). Most of the drugs currently in use for the MLL treatment are reported to have low efficacy, hence this study focused on various natural compounds which exhibit minimal toxic effects and high efficacy for the target receptor. Materials and Methods: Structures of human protein methyl-transferase DOT1L and natural compound databases were downloaded from various sources. Virtual screening, molecular docking, dynamics simulation and drug likeness studies were performed for those natural compounds to evaluate and analyze their anti-cancer activity. Results: The top five screened compounds possessing good binding affinity were identified as potential high affinity inhibitors against DOT1L's active site. The top ranking molecule amongst the screened ligands had a Glide g-score of -10.940 kcal/mol and Glide e-model score of -86.011 with 5 hydrogen bonds and 12 hydrophobic contacts. This ligand's behaviour also showed consistency during the simulation of protein-ligand complex for 20000 ps, which is indicative of its stability in the receptor pocket. Conclusions: The ligand obtained out of this screening study can be considered as a potential inhibitor for DOT1L and further can be treated as a lead for the drug designing pipeline.

• Genomics & Informatics
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• v.21 no.1
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• pp.9.1-9.13
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• 2023

Matrix metalloproteinase-9 (MMP-9) is a zinc and calcium-dependent proteolytic enzyme involved in extracellular matrix degradation. Overexpression of MMP-9 has been confirmed in several disorders, including cancers, Alzheimer's disease, autoimmune diseases, cardiovascular diseases, and dental caries. Therefore, MMP-9 inhibition is recommended as a therapeutic strategy for combating various diseases. Cinnamic acid derivatives have shown therapeutic effects in different cancers, Alzheimer's disease, cardiovascular diseases, and dental caries. A computational drug discovery approach was performed to evaluate the binding affinity of selected cinnamic acid derivatives to the MMP-9 active site. The stability of docked poses for top-ranked compounds was also examined. Twelve herbal cinnamic acid derivatives were tested for possible MMP-9 inhibition using the AutoDock 4.0 tool. The stability of the docked poses for the most potent MMP-9 inhibitors was assessed by molecular dynamics (MD) in 10 nanosecond simulations. Interactions between the best MMP-9 inhibitors in this study and residues incorporated in the MMP-9 active site were studied before and after MD simulations. Cynarin, chlorogenic acid, and rosmarinic acid revealed a considerable binding affinity to the MMP-9 catalytic domain (ΔG_binding < -10 kcal/ mol). The inhibition constant value for cynarin and chlorogenic acid were calculated at the picomolar scale and assigned as the most potent MMP-9 inhibitor from the cinnamic acid derivatives. The root-mean-square deviations for cynarin and chlorogenic acid were below 2 Å in the 10 ns simulation. Cynarin, chlorogenic acid, and rosmarinic acid might be considered drug candidates for MMP-9 inhibition.

• Proceedings of the Korean Society of Crop Science Conference
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• 2017.06a
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• pp.207-207
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• 2017

The proso millet is vulnerable to lodging due to high plant height and shallow root. A lodging results in a hard mechanical harvesting and yield loss. One of solutions on this problem is inhibition of internode elongation. The objective of this study was to set up use time and dose of prohexadium-calcium, is growth inhibitor. The experimental variety was Ibaekchal. The experiment design was a split-plot design with three replications. The treatments were as follow: Main-plots were 25 and 35 day after sowing(DAS) as use time and sub-plots were 0%, 50%, 100%(diluted solution of 1000 times, $1000{\ell}\;ha^{-1}$), 150% as dose. The amount of nitrogen, phosphate and potassium fertilization were 90, 70, $80kg\;ha^{-1}$, respectively. The size of high ridge and plant spacing were $90{\times}30cm$ and $60{\times}15cm$, respectively. Proso millet was sown on June 9, 2016 by hands and was adjusted at 2 plant per hill. The growth survey of vegetative growth stage was conducted at 1 day before treatment and with one week interval after treatment. Data were collected: (1) grain yield: weight of grain in $kg\;ha^{-1}$, (2) 1000 grain weight: average weight of 1000 grain, (3) plant height: distance from soil to top of panicle or leaf in cm, (4) ear length: distance from top of stem to top of ear in cm, (5) stem diameter: diameter of second internode (6) degree of lodging: percentage of lodging area, etc. Analyses of variance were performed using R version 3.3.1(https://www. r- project. org). The Duncan's multiple range test(DMR) was used to separate treatment means at P < 0.05. There was a significant difference in plant height and number of stem among the use time and dose of prohexadium-calcium during vegetative growth stage. At 25 DAS, the difference with no treatment increased until 25 day after treatment and decreased since then. The difference in number of stem increased until 18 day and decreased since 25 day. At 35 DAS, the difference with no treatment in plant height and number of stem increased until 22 day after treatment and decreased since then. We assumed that the effect of prohexadium-calcium was inhibition of internode elongation and promotion of tillering, continued untel 25day after treatment. At 25 DAS, the degree of lodging deceased to 100%, 30%, 10% and 0% as dose increased. At 35 DAS, the degree of lodging decreased to 100%, 20%, 0% and 0% as dose increased. At 25 DAS, the yield was 2910, 2710, 3190, $2310kg\;ha^{-1}$ among dose. At 35 DAS, the yield was 2750, 2630, 2220, $2050kg\;ha^{-1}$. We recommend that the optimum use time and dose of prohexadium-calcium for proso millet is 1000 times diluted solution of $1000{\ell}$ per ha at 25 day after sowing.

• Bulletin of the Korean Chemical Society
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• v.28 no.4
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• pp.561-566
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• 2007

Adenosine kinase (AK) is a ubiquitous intracellular enzyme, which catalyzes the phosphorylation of adenosine (ADO) to adenosine monophosphate (AMP). AK inhibitors have therapeutic potential as analgesic and antiinflammatory agents. A chemical feature based pharmacophore model has been generated from known AK inhibitors (26 training set compounds) by HypoGen module implemented in CATALYST software. The top ranked hypothesis (Hypo1) contained four features of two hydrogen-bond acceptors (HBA) and two hydrophobic aromatics (Z). Hypo1 was validated by 124 test set molecules with a correlation coefficient of 0.905 between experimental and estimated activity. It was also validated by CatScramble method. Thus, the Hypo1 was exploited for searching new lead compounds over 238,819 chemical compounds in NCI database and then the selected compounds were screened based on restriction estimated activity and Lipinski's rules to evaluate their drug-like properties. Finally we could obtain 72 new lead candidates and the two best compound structures from them were posted.

• Reproductive and Developmental Biology
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• v.29 no.3
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• pp.187-191
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• 2005

This study was designed to investigate the changes of quantity and quality of proteins in medium and cytoplasm during in vitro maturation of bovine oocytes. The total quantity of proteins in medium decreased from 0 to 4.5 hr, but increased from 13.5 to 18 hr after the onset of in vitro maturation. The total quantity of protein in cytoplasm increased from 0 to 4.5 hr, decreased from 4.5 to 9 hr, and increased after 18 hr after the onset of in vitro maturation. A total of 298 protein spots was detected on a gel of 2D SDS-PAGE form maturation medium. Among 28 protein spots expressed significant differences in their quantity, 8 proteins were identified by peptide mass fingerprinting (aldose reductase, alpha enolase, apolipoprotein A-1 precursor, 43kDa collectin precursor, heat shock 27kDa protein, plasminogen activator inhibitor-1 precursor, thrombospondin 1, transitional endoplasmic reticulum ATPase). Among total of 35 protein spots detected on gel of 2D SDS-PACE from oorytes cytoplasm, $\beta$-tubulin was identified by peptide mass fingerprinting.