• 제목/요약/키워드: Activity-3D Model Relationship

검색결과 56건 처리시간 0.033초

The 3D-QSAR Studies on the Indolinones Derivatives of PTKIs: CoMFA& CoMSIA

  • Kwack, In-Young;Kim, Chan-Kyung;Hyun, Kwan-Hoon;Lee, Bon-Su;Park, Hyung-Yeon
    • 대한약학회:학술대회논문집
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    • 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-2
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    • pp.186.3-186.3
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    • 2003
  • The three-dimensional quantitative structure-activity relationship (3D-QSAR) study using the comparative molecular field analysis (CoMFA) was performed on indolinones derivatives as an inhibitor of the protein tyrosine kinase of fibroblast growth factor receptor (FGFR). In the training set, twenty-four indolinone derivatives were aligned based on the indole fragment and the steric and electrostatic fields were included in the analysis. The best predicted model showed the cross-validated coefficient (r$^2$$\sub$cv/) of 0.804 and bib-cross validated coefficient (r$^2$) of 0.942. The CoMFA study can be used to predict several new inhibitors of the FGFR.

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3D QSAR Studies on Cinnamaldehyde Analogues as Farnesyl Protein Transferase Inhibitors

  • Nack-Do, Sung;Cho, Young-Kwon;Kwon, Byoung-Mog;Hyun, Kwan-Hoon;Kim, Chang-Kyung
    • Archives of Pharmacal Research
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    • 제27권10호
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    • pp.1001-1008
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    • 2004
  • Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies on 59 cinnamaldehyde analogues as Farnesyl Protein Transferase (FPTase) inhibitors were investigated using comparative molecular field analysis (CoMFA) with the PLS region-focusing method. Forty-nine training set inhibitors were used for CoMFA with two different grid spacings, $2{\AA}\;and\;1{\AA}$ Ten compounds, which were not used in model generation, were used to validate the CoMFA models. After the PLS analysis, the best predictive CoMFA model showed that the cross-validated value $(r^2_{cv})$ and the non-cross validated conventional value$(r^2_{ncv})$ are 0.557 and 0.950, respectively. From the CoMFA contour maps, the steric and electrostatic properties of cinnamaldehyde analogues can be identified and verified.

PARP-1 억제제의 Docking 및 QSAR 연구 (Docking and QSAR studies of PARP-1 Inhibitors)

  • Kim, Hye-Jung;Cho, Seung-Joo
    • 한국생물정보학회:학술대회논문집
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    • 한국생물정보시스템생물학회 2004년도 The 3rd Annual Conference for The Korean Society for Bioinformatics Association of Asian Societies for Bioinformatics 2004 Symposium
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    • pp.210-218
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    • 2004
  • Poly(ADP-ribose)polymerase-1 (PARP-1) is a nuclear enzyme involved in various physical functions related to genomic repair, and PARP inhibitors have therapeutic application in a variety of neurological diseases. Docking and the QSAR (quantitative structure-activity relationships) studies for 52 PARP-1 inhibitors were conducted using FlexX algorithm, comparative molecular field analysis (CoMFA), and hologram quantitative structure-activity relationship analysis (HQSAR). The resultant FlexX model showed a reasonable correlation (r$^{2}$ = 0.701) between predicted activity and observed activity. Partial least squares analysis produced statistically significant models with q$^{2}$ values of 0.795 (SDEP=0.690, r$^{2}$=0.940, s=0.367) and 0.796 (SDEP=0.678, r$^{2}$ = 0.919, s=0.427) for CoMFA and HQSAR, respectively. The models for the entire inhibitor set were validated by prediction test and scrambling in both QSAR methods. In this work, combination of docking, CoMFA with 3D descriptors and HQSAR based on molecular fragments provided an improved understanding in the interaction between the inhibitors and the PARP. This can be utilized for virtual screening to design novel PARP-1 inhibitors.

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Effects of Dietary Levels of Glycine, Threonine and Protein on Threonine Efficiency and Threonine Dehydrogenase Activity in Hepatic Mitochondria of Chicks

  • Lee, C.W.;Cho, I.J.;Lee, Y.J.;Son, Y.S.;Kwak, I.;Ahn, Y.T.;Kim, S.C.;An, W.G.
    • Asian-Australasian Journal of Animal Sciences
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    • 제27권1호
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    • pp.69-76
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    • 2014
  • This study was carried out to evaluate the relationship between threonine (Thr) efficiency and Thr dehydrogenase (TDG) activity as an indicator of Thr oxidation on chicks fed with levels of diets (CP [17.5% and 21.5%] and Thr [3.8 and 4.7 g/100 g CP]; glycine [Gly][0.64% and 0.98%] and true digestible Thr [dThr] [0.45% and 0.60%]). Calculation of the Thr efficiency was based on N-balance data and an exponential N-utilization model, and TDG activity was determined as accumulation of aminoacetone and Gly during incubation of hepatic mitochondria. This study found that in the liver of chicks who received a diet containing up to 0.79% Thr (4.7 g Thr/100 g of CP) in the 17.5% CP diet, no significant (p>0.05) effect on TDG activity was observed. However, significantly (p = 0.014) increased TDG activity was observed with a diet containing 21.5% CP (4.7 g Thr/100 g of CP) and the efficiency of Thr utilization showed a significant (p = 0.001) decrease, indicating the end of the Thr limiting range. No significant (p>0.05) effect on the total TDG activity and accumulation of Gly was observed with addition of Gly to a diet containing 0.45% dThr. In addition, addition of Gly to a diet containing 0.60% dThr also did not result in a change in accumulation of Gly. Due to an increase in accumulation of aminoacetone, an elevated effect on total TDG activity was also observed. No significant (p>0.05) reduction in the efficiency of Thr utilization was observed after addition of Gly at the level of 0.45% dThr. However, significantly (p<0.001) reduced efficiency of Thr utilization was observed after addition of Gly at the level of 0.60% dThr. Collectively, we found that TDG was stimulated not only by addition of Thr and protein to the diet, but also by addition of Gly, and efficiency of Thr utilization was favorably affected by addition of Gly at the level near to the optimal Thr concentration. In addition, no metabolic requirement of Gly through the TDG pathway was observed with almost the same accumulation of Gly and a slight increase in TDG activity by addition of Gly. Thus, our findings suggest that determination of TDG activity and parameter of efficiency of Thr utilization may be useful for evaluation of dietary Thr level.

노년기 요실금 여성의 하부요로증상, 신체활동, 우울이 수면의 질에 미치는 영향 (Influence of Lower Urinary Tract Symptoms, Physical Activity, and Depression on the Quality of Sleep in Elderly Women with Urinary Incontinence)

  • 박주연;김나현
    • Journal of Korean Biological Nursing Science
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    • 제19권3호
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    • pp.170-177
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    • 2017
  • Purpose: This study was to identify factors influencing the quality of sleep in elderly women with urinary incontinence and examine the relationship among the factors. Methods: The study investigated 113 elderly women with urinary incontinence who were subject to the visiting care program at health centers in D-gu, D-si, South Korea. The collected data were analyzed using IBM SPSS version 19.0 along with ${\chi}^2-test$, t-test, ANOVA, Pearson's correlation, and multiple regression. Results: The total Pittsburgh Sleep Quality Index (PSQI) of the participants was found to be $11.41{\pm}4.34$. As a result of the correlation analysis, PSQI was found to have significant correlations with Female Lower Urinary Tract Symptoms (BFLUTS) (r= .32, p< .001). The Korean version of Physical Activity Scale for Elderly (K-PASE) was (r= -.34, p< .001) and the Geriatric Depression Scale Short Form (GDS-SF) was (r= .23, p= .012). Multiple regression analysis found sleeping pill use (${\beta}=-.35$, p< .001) had the strongest influence on PSQI, followed by physical activity (${\beta}=-.20$, p< .001), depression (${\beta}=.20$, p< .001), and lower urinary tract symptoms (${\beta}=.19$, p< .001). The total model explanatory power was 28.3% (F= 12.07, p< .001). Conclusion: The study findings are expected to be useful for enhanced understanding of the quality of sleep in elderly women with urinary incontinence.

3D-QSAR Studies on Chemical Features of 3-(benzo[d]oxazol-2-yl)pyridine-2-amines in the External Region of c-Met Active Site

  • Lee, Joo Yun;Lee, Kwangho;Kim, Hyoung Rae;Chae, Chong Hak
    • Bulletin of the Korean Chemical Society
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    • 제34권12호
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    • pp.3553-3558
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    • 2013
  • The three dimensional-quantitative structure activity relationship (3D-QSAR) studies on chemical features of pyridine-2-amines in the external region of c-Met active site (ER chemical features of pyridine-2-amines) were conducted by docking, comparative molecular field analysis (CoMFA), and topomer CoMFA methods. The CoMFA model obtained the partial least-squares (PLS) statistical results, cross-validated correlation coefficient ($q^2$) of 0.703, non cross-validated correlation coefficient ($r^2$) of 0.947 with standard error of estimate (SEE) of 0.23 and the topomer CoMFA obtained $q^2$ of 0.803, $r^2$ of 0.940, and SEE of 0.24. Further, the test set was applied to validate predictive abilities of models, where the predictive $r^2$ ($r{^2}_{pred}$) for CoMFA and topomer CoMFA models were 0.746 and 0.608, respectively. Each contribution of ER chemical features of pyridine-2-amines to the inhibitory potency showed correlation coefficients, $r^2$ of 0.670 and 0.913 for two core parts, 3-(benzo[d]oxazol-2-yl)pyridine-2-amine and 3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy) pyridine-2-amine, respectively, with corresponding experimental $pIC_{50}$.

A NOVEL PHOTOHETEROTROPHIC MUTANT FOR psaB GENE OF Synechocystis sp. PCC 6803 GENERATED FROM TARGETED MUTAGENESIS

  • Kim, Soohyun;Kim, Seung-Il;Choi, Jong-Soon;Chung, Young-Ho;Chun, Soon-Bai;Park, Young-Mok
    • Journal of Photoscience
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    • 제3권1호
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    • pp.23-28
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    • 1996
  • To investigate the structure and function of photosystem I, cartridge mutagenesis technique was used to inactivate the psaB gene of photosystem I. From the screen, many strains which have potential defects in photosystem I were generated. Biochemical analysis revealed that B2, one of the mutant, had a reduced amount of chlorophyll. Electron transfer activitx from photosystem II to photosystem I as oxygen uptake was the rate of 64 % of wild type. Also B2 showed a decreased photosystem I activity when measured by 77 K fluorescence emission spectrum. Particularly, immunodetection analysis showed that the B2 had reduced amount of PsaA/PsaB, but a normal range of PsaC and PsaD. Here we present a photoheterotrophic mutant for psaB gene as a unique model strain for future study of structural/functional relationship and biogenesis of photosystem I.

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혁신정책 조합이 중소기업 R&D 투자에 미치는 영향 : 재정지원을 중심으로 (The Impact of Innovation Policy Mix on SME R&D Investment: Focusing on Financial Instruments)

  • 김기만;이수연
    • 융합정보논문지
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    • 제10권1호
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    • pp.1-12
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    • 2020
  • 정부는 기업의 R&D 활동을 촉진하기 위해 자금지원 정책을 펼치고 있다. 공공 자금지원이 기업의 R&D 투자에 미치는 영향을 다룬 기존 문헌들은 주로 단일 정책에 초점을 두며 다른 정책도구의 잠재적인 영향을 고려하지 않는 한계가 있었다. 이에 본 연구는 중소기업에 중심을 두고 대표적인 재정지원 도구인 자금지원과 세제지원의 조합이 R&D 투자에 미치는 영향을 살펴보았다. 중소기업기술통계조사 3개년 (2015-2017) 자료를 기반으로 고정 효과모형을 통해 분석한 결과는 다음과 같다. 먼저, 정책조합은 중소기업 R&D 투자에 정적인(+) 영향을 주며, 상호 보완적이다. 둘째, 조세지원의 영향을 통제하는 경우에도 자금지원은 중소기업 R&D 투자와 정적인(+) 관계를 가진다. 이러한 결과는 중소기업의 R&D 투자 촉진을 위한 우리나라의 재정지원에 대한 정당성을 의미한다. 또한 자원과 역량에 대한 제약이 있는 중소기업에게 있어 특히 자금지원이 유용한 정책수단으로 적용될 수 있음을 시사한다.

퇴원후 뇌졸중환자의 재적응과 사회적 지지와의 관계분석 (Readjustment and Social Support of the Post Hospitalized Stroke Patients)

  • 서문자;;;김금순;김국기;송지영;조남옥;홍여신;김인자
    • 대한간호학회지
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    • 제29권3호
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    • pp.639-655
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    • 1999
  • An explanatory design was employed to identify the relationship of physical, emotional & social readjustment and social support of post hospitalized stroke patients and their caregivers. A convenient sample of 254 patients who given follow-up care at the outpatient department after discharge and 225 caregivers were recruited. Mental Status Questionnaire (MSQ), Social Support Inventory Stroke Survivors (SSISS), Illness intrusiveness(II), Instument Activity of Daily Living(IADL), Center of Epidemilogic Studies-Depression(CES-D), social activity and caregiver burden were used for measurement in this study. Results showed patient's physical level measured by IADL and psychological level measured by depression were high. But social activity was low. Cognitive function, depression & social activity were not significantly different by the posthospitalized period, but IADL was. The source of professional support was mostly the physician at the outpatient department. The family support was found significantly related to patient's depression & social activity and caregiver's subjective burden. Professional support was found significantly related to patient's IADL & depression. Illness intrusiveness as a mediating variable was a sig nificantly predicting power on patient's IADL & depression. The path analysis was used to identify the variables to predict the physical, emotional, and social status of patients. As a result, patient's age, cognitive function, illness intursiveness and professional support significantly predicted the level of IADL ; patient's cognitive function, illness intrusiveness and family support significantly predicted the level of depression ; and patient's age and family support significantly predicted the level of social activity of posthospitalized stroke patients. Based upon these results, the rehabilitation programs to reduce the illness intrusiveness and improve cognitive funtion were recommended for the readjustment of the stroke patients. This model of the readjustment of the posthospitalized stroke patients is recommended as the framework for care of the stroke patients.

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관광지 주유행동과 정보이용행동조사에 관한 연구 (A Study on the Survey of the Sightseeing Excursion and Information Usage Behavior in the Tourists Area)

  • 김현;권영인;정병두
    • 대한토목학회논문집
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    • 제26권6D호
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    • pp.909-916
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    • 2006
  • 본 연구는 후지5호 관광객의 주유행동과 정보이용패턴에 관한 조사에 해당된다. 또한 관광객의 주유행동과 정보이용과의 관계에 초점을 두고 있고, 이러한 관계분석은 군집분석과 수량화 모형을 이용하여 분석하였다. 이 결과 (1) 90%이상의 관광객이 후지5호 관광을 위해 1회 이상 정보를 이용하고 있으며, 여행전, 여행중, 여행전후의 정보이용이 각각 80%, 70%, 60%로 나타났다. (2) 후지5호지역의 정보이용 패턴은 3개 패턴으로 구분되었고, (3) 시 공간적 주유행동 지표(주유행동개시 및 종료시각, 체재시간, 관광지점수 등)는 각 정보이용패턴에 따른 차이가 확인 되었고, (4) 수량화 모형에서는 관광객의 주유행동지표(관광지점수, 체재시간)에 대한 의사결정이 정보이용에 의존하고 있다는 것이 확인되었다.