• Title/Summary/Keyword: chemical tool

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Predicting fetal toxicity of drugs through attention algorithm (Attention 알고리즘 기반 약물의 태아 독성 예측 연구)

  • Jeong, Myeong-hyeon;Yoo, Sun-yong
    • Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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    • 2022.05a
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    • pp.273-275
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    • 2022
  • The use of drugs by pregnant women poses a potential risk to the fetus. Therefore, it is essential to classify drugs that pregnant women should prohibit. However, the fetal toxicity of most drugs has not been identified. This takes a lot of time and cost. In silico approaches, such as virtual screening, can identify compounds that may present a high risk to the fetus for a wide range of compounds at the low cost and time. We collected class information of each drug from the hazard classification lists for prescribing drugs in pregnancy by the government of Korea and Australia. Using the structural and chemical features of each drug, various machine learning models were constructed to predict fetal toxicity of drugs. For all models, the quantitative performance evaluation was performed. Based on the attention algorithm, important molecular substructures of compounds were identified in the process of predicting the fetal toxicity of the drug by the proposed model. From the results, we confirmed that drugs with a high risk of fetal toxicity can be predicted for a wide range of compounds by machine learning. This study can be used as a pre-screening tool for fetal toxicity predictions, as it provides key molecular substructures associated with the fetal toxicity of compounds.

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Development of Scaffold for Cell Attachment and Evaluation of Tissue Regeneration Using Stem Cells Seeded Scaffold (세포부착을 위한 스캐폴드 개발 및 줄기세포를 적용한 스캐폴드의 조직재생능력 평가)

  • You, Hoon;Song, Kyung-Ho;Lim, Hyun-Chang;Lee, Jung-Seok;Yun, Jeong-Ho;Seo, Young-Kwon;Jung, Ui-Won;Lee, Yong-Keun;Oh, Nam-Sik;Choi, Seong-Ho
    • Implantology
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    • v.18 no.2
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    • pp.120-138
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    • 2014
  • Purpose: The purpose of this study was to review the outcomes of a series of studies on tissue regeneration conducted in multiple institutions including the Department of Periodontology, College of Dentistry, Yonsei University. Materials and Methods: Studies were performed divided into the following three subjects; 1) Development of three-dimensional nano-hydroxyapatite (n-HA) scaffold for facilitating drug release and cell adhesion. 2) Synergistic effects of bone marrow-derived mesenchymal stem cells (BMMSC) application simultaneously with platelet-rich plasma (PRP) on HA scaffolds. 3) The efficacy of silk scaffolds coated with n-HA. Also, all results were analyzed by subjects. Results: Hollow hydroxyapatite spherical granules were found to be a useful tool for the drug release and avidin-biotin binding system for cell attachment. Also, BMMSC simultaneously with PRP applied in an animal bone defect model was seen to be more synergistic than in the control group. But, the efficacy of periodontal ligament cells and dental pulp cells with silk scaffolds could not be confirmed in the initial phase of bone healing. Conclusion: The ideal combination of three elements of tissue engineering-scaffolds, cells and signaling molecules could be substantiated due to further investigations with the potentials and limitations of the suggested list of studies.

Evaluation of the antimalarial activity of SAM13-2HCl with morpholine amide (SKM13 derivative) against antimalarial drug-resistant Plasmodium falciparum and Plasmodium berghei infected ICR mice

  • Hyelee Hong;Kwonmo Moon;Thuy-Tien Thi Trinh;Tae-Hui Eom;Hyun Park;Hak Sung Kim;Seon-Ju Yeo
    • Parasites, Hosts and Diseases
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    • v.62 no.1
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    • pp.42-52
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    • 2024
  • Antimalarial drugs are an urgently need and crucial tool in the campaign against malaria, which can threaten public health. In this study, we examined the cytotoxicity of the 9 antimalarial compounds chemically synthesized using SKM13-2HCl. Except for SKM13-2HCl, the 5 newly synthesized compounds had a 50% cytotoxic concentration (CC50) >100 μM, indicating that they would be less cytotoxic than SKM13-2HCl. Among the 5 compounds, only SAM13-2HCl outperformed SKM13-2HCl for antimalarial activity, showing a 3- and 1.3-fold greater selective index (SI) (CC50/IC50) than SKM13-2HCl in vitro against both chloroquine-sensitive (3D7) and chloroquine -resistant (K1) Plasmodium falciparum strains, respectively. Thus, the presence of morpholine amide may help to effectively suppress human-infectious P. falciparum parasites. However, the antimalarial activity of SAM13-2HCl was inferior to that of the SKM13-2HCl template compound in the P. berghei NK65-infected mouse model, possibly because SAM13-2HCl had a lower polarity and less efficient pharmacokinetics than SKM13-2HCl. SAM13-2HCl was more toxic in the rodent model. Consequently, SAM13-2HCl containing morpholine was selected from screening a combination of pharmacologically significant structures as being the most effective in vitro against human-infectious P. falciparum but was less efficient in vivo in a P. berghei-infected animal model when compared with SKM13-2HCl. Therefore, SAM13-2HCl containing morpholine could be considered a promising compound to treat chloroquine-resistant P. falciparum infections, although further optimization is crucial to maintain antimalarial activity while reducing toxicity in animals.

Quantitative Analysis of Magnetization Transfer by Phase Sensitive Method in Knee Disorder (무릎 이상에 대한 자화전이 위상감각에 의한 정량분석법)

  • Yoon, Moon-Hyun;Sung, Mi-Sook;Yin, Chang-Sik;Lee, Heung-Kyu;Choe, Bo-Young
    • Investigative Magnetic Resonance Imaging
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    • v.10 no.2
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    • pp.98-107
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    • 2006
  • Magnetization Transfer (MT) imaging generates contrast dependent on the phenomenon of magnetization exchange between free water proton and restricted proton in macromolecules. In biological materials in knee, MT or cross-relaxation is commonly modeled using two spin pools identified by their different T2 relaxation times. Two models for cross-relaxation emphasize the role of proton chemical exchange between protons of water and exchangeable protons on macromolecules, as well as through dipole-dipole interaction between the water and macromolecule protons. The most essential tool in medical image manipulation is the ability to adjust the contrast and intensity. Thus, it is desirable to adjust the contrast and intensity of an image interactively in the real time. The proton density (PD) and T2-weighted SE MR images allow the depiction of knee structures and can demonstrate defects and gross morphologic changes. The PD- and T2-weighted images also show the cartilage internal pathology due to the more intermediate signal of the knee joint in these sequences. Suppression of fat extends the dynamic range of tissue contrast, removes chemical shift artifacts, and decreases motion-related ghost artifacts. Like fat saturation, phase sensitive methods are also based on the difference in precession frequencies of water and fat. In this study, phase sensitive methods look at the phase difference that is accumulated in time as a result of Larmor frequency differences rather than using this difference directly. Although how MT work was given with clinical evidence that leads to quantitative model for MT in tissues, the mathematical formalism used to describe the MT effect applies to explaining to evaluate knee disorder, such as anterior cruciate ligament (ACL) tear and meniscal tear. Calculation of the effect of the effect of the MT saturation is given in the magnetization transfer ratio (MTR) which is a quantitative measure of the relative decrease in signal intensity due to the MT pulse.

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A review of Deepwater Horizon Oil Budget Calculator for its Application to Korea (딥워터 호라이즌호 유출유 수지분석 모델의 국내 적용성 검토)

  • Kim, Choong-Ki;Oh, Jeong-Hwan;Kang, Seong-Gil
    • Journal of the Korean Society for Marine Environment & Energy
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    • v.19 no.4
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    • pp.322-331
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    • 2016
  • Oil budget calculator identifies the removal pathways of spilled oil by both natural and response methods, and estimates the remaining oil required response activities. A oil budget calculator was newly developed as a response tool for Deepwater Horizon oil spill incident in Gulf of Mexico in 2010 to inform clean up decisions for Incident Comment System, which was also successfully utilized to media and general public promotion of oil spill response activities. This study analyzed the theoretical background of the oil budget calculator and explored its future application to Korea. The oil budge calculation of four catastrophic marine pollution incidents indicates that 3~8% of spilled oil was removed mechanically by skimmers, 1~5% by in-situ burning, 4.8~16% by chemical dispersion due to dispersant operation, and 37~56% by weathering processes such as evaporation, dissolution, and natural dispersion. The results show that in-situ burning and chemical dispersion effectively remove spilled oil more than the mechanical removal by skimming, and natural weathering processes are also very effective to remove spilled oil. To apply the oil budget calculator in Korea, its parameters need to be optimized in response to the seasonal characteristics of marine environment, the characteristics of spilled oil and response technologies. A new algorithm also needs to be developed to estimate the oil budget due to shoreline cleanup activities. An oil budget calculator optimized in Korea can play a critical role in informing decisions for oil spill response activities and communicating spill prevention and response activities with the media and general public.

A rock physics simulator and its application for $CO_2$ sequestration process ($CO_2$ 격리 처리를 위한 암석물리학 모의실헝장치와 그 응용)

  • Li, Ruiping;Dodds, Kevin;Siggins, A.F.;Urosevic, Milovan
    • Geophysics and Geophysical Exploration
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    • v.9 no.1
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    • pp.67-72
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    • 2006
  • Injection of $CO_2$ into underground saline formations, due to their large storage capacity, is probably the most promising approach for the reduction of $CO_2$ emissions into the atmosphere. $CO_2$ storage must be carefully planned and monitored to ensure that the $CO_2$ is safely retained in the formation for periods of at least thousands of years. Seismic methods, particularly for offshore reservoirs, are the primary tool for monitoring the injection process and distribution of $CO_2$ in the reservoir over time provided that reservoir properties are favourable. Seismic methods are equally essential for the characterisation of a potential trap, determining the reservoir properties, and estimating its capacity. Hence, an assessment of the change in seismic response to $CO_2$ storage needs to be carried out at a very early stage. This must be revisited at later stages, to assess potential changes in seismic response arising from changes in fluid properties or mineral composition that may arise from chemical interactions between the host rock and the $CO_2$. Thus, carefully structured modelling of the seismic response changes caused by injection of $CO_2$ into a reservoir over time helps in the design of a long-term monitoring program. For that purpose we have developed a Graphical User Interface (GUI) driven rock physics simulator, designed to model both short and long-term 4D seismic responses to injected $CO_2$. The application incorporates $CO_2$ phase changes, local pressure and temperature changes. chemical reactions and mineral precipitation. By incorporating anisotropic Gassmann equations into the simulator, the seismic response of faults and fractures reactivated by $CO_2$ can also be predicted. We show field examples (potential $CO_2$ sequestration sites offshore and onshore) where we have tested our rock physics simulator. 4D seismic responses are modelled to help design the monitoring program.

Comparison of TME Values of Imported Corns and ME Values Determined by In vitro Method (수입 옥수수들의 TME가와 In vitro 방법에 의해 측정한 ME가의 비교)

  • Cho, J.H.;Paik, I.K.;Hyun, Y.
    • Journal of Animal Science and Technology
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    • v.49 no.6
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    • pp.737-744
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    • 2007
  • An experiment was conducted to compare the ME values of imported corns measured by In vivo(TME) and In vitro(MEn, ME and MEpc) methods and to investigate the true amino acid availability(TAAA) and the true nutrient availability(TNA) of imported corns. For TME assay, twenty four 57-weeks-old Hy-Line roosters were assigned to fasting group(4 roosters) and four corn groups(5 roosters each): USA; corn produced in the United States, ARG; corn produced in Argentina, CHN; regular corn produced in China, CHNP; premium corn produced in China. The MEn, ME and MEpc values were determined by equations based on chemical analysis. The TME value of USA(3,745kcal/kg) in as fed basis was significantly (P<0.01) higher than ARG(3,555kcal/kg) and CHNP(3,518kcal/kg) but was not significantly different from CHN(3,671kcal/kg). The TME value of USA(4,144kcal/kg) in DM basis was not significantly different from CHN(4,060kcal/kg) and CHNP(4,008kcal/kg) but was significantly(P<0.05) higher than ARG(4,001kcal/kg). There were significant differences in TAAA of phenylalanine, histidine and arginine among imported corns. Those of USA were highest but overall TAAA was not significantly different among imported corns. True availability of NFE of USA, ARG and CHN was significantly(P<0.05) higher than that of CHNP. However, true availability of crude protein, crude fat, crude fiber and crude ash were not significantly different among corns. The correlation coefficient between TME and MEn value was 0.91 which was significant at P<0.1 but correlation coefficient between TME and ME value and between TME and MEpc value was 0.90 and 0.83, respectively which was not significant at P<0.1. In conclusion, US corn was highest in TME values and Chinese premium corn was not significantly different from regular Chinese corn. The MEn value obtained by equation based on chemical analysis may be used as a tool to evaluate TME value of corn.

Seasonal Variations of Nitrifying Bacteria in Agricultural Reservoir (농업용 저수지에서의 질화세균의 계절적인 변화)

  • Lee, Hee-Soon;Lee, Young-Ok
    • Korean Journal of Ecology and Environment
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    • v.35 no.3 s.99
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    • pp.152-159
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    • 2002
  • The seasonal variations of nitrifying bacterial population sampled from 3 sites in Moon-Chon reservoir were analyzed by in situ hybridization with fluorescently labeled rRNA-targeted oligonucleotide probes from August 2000 until July 2001. In addition, physico-chemical parameters such as temperature, pH, chi-a and DOC were measured to determine correlations between those factors and the size of nitrifying bacterial populations. Total bacterial numbers varied in the range of $0.8{\sim}1.5{\times}10^6\;cells/ml$ independent of sites and had the maximal values in March at all 3 stations. The ratio of eubacteria to total bacteria ranged from 44.9% to 79.5%, and the ratio of each nitrifying bacteria to eubacterial numbers reached only $1.0{\sim}7.4%$. The variations of ammonia-oxidizing bacteria ranged from $1.1{\times}10^4$ to $3.0{\times}10^4\;cells/ml$ without noticeable peak values whereas those of nitrite-oxidizing bacteria varied in $1.3{\sim}5.7{\times}10^4\;cells/ml$ with the increasing tendency in winter regardless of the sites. Moreover it was observed that the numbers of nitrite-oxidizing bacteria were higher than those of ammonia-oxidizing bacteria. Total bacterial numbers correlated with water temperature (r = 0.355, p<0.05) and DOC (r = 0.58G, p<0.01) positively whereas nitrite-oxidizing bacteria correlated with temperature (r = -0.416, p<0.05) and pH (r = -0.568, p = 0.001) negatively. In addition, DOC represented good correlations with eubacterial numbers (r = 0.448, p<0.01). These results indicate that temperature, DOC and pH might be one of the main factors affecting variations of bacterial populations in the aquatic ecosystem. It was also suggested that FISH method is a useful tool for detection of slow growing nitrifying bacteria.

The Effect and Disturbance Factors of Practical-Based Teacher Education Program for the Development of TPACK in Pre-service Chemistry Teachers (예비화학교사의 TPACK 발달을 위한 실천기반 교사교육 프로그램의 효과 및 방해 요인 분석)

  • Jung, Mi Sun;Paik, Seoung-Hey
    • Journal of the Korean Chemical Society
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    • v.66 no.4
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    • pp.305-322
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    • 2022
  • In this study, a practice-based teacher education program was developed and applied to improve the TPACK of pre-service chemistry teachers. Also the program effect and obstacles were confirmed by measuring the development of TPACK. The participants of this study were 20 pre-service chemistry teachers of 3rd grade and 2 pre-service chemistry teachers of 4th grade who took chemistry education courses at K University located in Chungcheongbuk Province. The developed teacher education program consisted of four stages: preparation, rehearsal, practice, and reflection. The feedbacks from researchers and colleagues pre-service teachers were provided in preparation, rehearsal, and reflection stages. As a result of the study, the program of this study did not show an educational effect in the "constructive learning activities" of preservice teachers, but it was found to have an educational effect in "problem solving". In other words, in "constructive learning activity", most pre-service teachers were at 0 level before and after the program. The pre-service teachers designed the class to unilaterally provide technology to simply use it as a tool to explain subject content or revise misconceptions, and learners can passively acquire knowledge. However, in the case of "problem solving", the pre-service teachers who were at level 0 before the educational program changed to level 1. Before the program, the pre-service teachers designed classes to solve problems by memory without using technology, but after the program they planned classes that provides opportunities to approach and solve various problems through the technology presented by the teacher. However, there were not many pre-service teachers corresponding to level 2, which constitutes voluntary learning in which learners use technology to solve various problems while selecting and variously manipulating technology. In addition, as obstacles to the TPACK development of pre-service chemistry teachers, there were external factors such as lack of classroom support environment for TPACK implementation, lack of time for education planning, and inadequate technology competency. And there were internal factors such as perspectives of traditional education and negative attitude toward technology. In particular, the proportion of pre-service teachers who preceived inappropriate technical competency as an external obstacles of TPACK development was high. Therefore, it was necessary to develop an education program corresponding to type 2 or type 3 that enables TPACK development through TK for pre-service teachers.

Usefulness of early endoscopy for predicting the development of stricture after corrosive esophagitis in children (소아 부식식도염의 합병증 예측을 위한 조기 내시경 검사의 유용성)

  • Park, Ji Yong;Seo, Jeong-Kee;Shin, Jee Youn;Yang, Hye Ran;Ko, Jae Sung;Kim, Woo Sun
    • Clinical and Experimental Pediatrics
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    • v.52 no.4
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    • pp.446-452
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    • 2009
  • Purpose : This study was performed to demonstrate the usefulness of early endoscopy for predicting the development of stricture following corrosive ingestion in children. Methods : We conducted a retrospective study on 34 children who were brought to Seoul National University Childrens Hospital and Seoul National University Bundang Hospital for corrosive ingestion from 1989 to 2007. Results : The corrosive burns were classified as grade 0 in 8 patients, grade 1 in 2, grade 2a in 7, grade 2b in 13, and grade 3 in 4. There was no significant correlation between the presence of esophageal injury and symptoms including vomiting, dysphagia, and drooling. There was a statistically significant relation between the presence of oropharyngeal injury and esophageal injury (P=0.014). There were no complications including hemorrhage and perforation related to endoscopy. Strictures of the esophagus or the stomach developed in 12 patients (36.4%). Esophageal stricture was observed in 11 patients and pyloric stenosis in 1 patient. The endoscopic grade of mucosal injury was significantly related to the frequency of development of esophageal stricture (P=0.002). Two of eleven patients with esophageal stricture responded to repeated dilation. The remaining seven patients underwent surgery. Conclusion : Early esophagogastroduodenoscopy is not only a safe and useful diagnostic tool for children with accidental caustic ingestion but also a necessity for determining the degree and the extent of caustic burns and for predicting the development of late complications.