• Investigative Magnetic Resonance Imaging
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• 제3권2호
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• pp.159-166
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• 1999

Purpose : To evaluate the effect of rotational correlation time (${\tau}_R$) and the possible related changes of other parameters, ${\tau}_M,{\;}{\tau}_S,{\;}and{\;}(\tau}_V$ of gadolinium (Gd) chelate on T1 relaxation enhancement in two pool model. Materials and Methods : The NMRD (Nuclear Magnetic Relaxation Dispersion) profiles were simulated from 0.02 MHz to 800 MHz proton Larmor frequency for different values of rotational correlation times based on Solomon-Bloembergen equation for inner-sphere relaxation enhancement. To include both unbound pool (pool A) and bound pool (pool B), the relaxivity was divided by contribution from unbound pool and bound pool. The rotational correlation time for pool A was fixed at the value of 0.1 ns, which is a typical value for low molecular weight complexes such as Gd-DTPA in solution and ${\tau}_R$ for pool B was changed from 0.1 ns to 20 ns to allow the slower rotation by binding to macromolecule. The fractional factor of was also adjusted from 0 to 1.0 to simulate different binding ratios to macromolecule. Since the binding of Gd-chelate to macromolecule cab alter the electronic environment of Gd ion and also the degree of bulk water access to hydration site of Gd-chelate, the effects of these parameters were also included. Results : The result shows that low field profiles, ranged from 0.02 to 40 MHz, and dominated by contribution from bound pool, which is bound to macromolecule regardless of binding ratios. In addition, as more Gd-chelate bound to macromolecule, sharp increase of relaxivity at higher field occurs. The NMRD profiles for different values of ${\tau}_S$ show the enormous increase of low field profile whereas relaxivity at high field is not affected by ${\tau}_S$. On the other hand, the change in ${\tau}$V does not affect low field profile but strongly in fluences on both inflection fie이 and the maximum relaxivity value. The results shows a fluences on both inflection field and the maximum relaxivity value. The results shows a parabolic dependence of relaxivity on ${\tau}_M$. Conclusion : Binding of Gd-chelate to a macromolecule causes slower rotational tumbling of Gd-chelate and would result in relaxation enhancement, especially in clinical imaging field. However, binding to macromolecule can change water enchange rate (${\tau}_M$) and electronic relaxation ($T_le$) vis structural deformation of electron environment and the access of bulk water to hydration site of metal-chelate. The clinical utilities of Gd-chelate bound to macromolecule are the less dose requirement, the tissue specificity, and the better perfusion and intravascular agents.

• Bulletin of the Korean Chemical Society
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• 제23권5호
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• pp.665-666
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• 2002

• Bulletin of the Korean Chemical Society
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• 제33권7호
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• pp.2415-2418
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• 2012

• 대한방사성의약품학회지
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• 제5권1호
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• pp.61-68
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• 2019

Purine type compounds has been recently reported to cause the death for lung cancer cell, related to microtubules-targeting agents (MTAs). Therefore it can be used to develop as theranostic radiopharmceuticals in nuclear medicine or gadolinium-based MRI imaging agents by chelate chemistry. In the study, we tried to chemically bind a DOTA chelate on the end of purine compound and obtained a specific conjugate of DOTA-purine for metal coordination. In particular, radiometal like Cu-64, for the development of MRI imaging agents, can be utilized to choice good candidates before the synthesis of gadolinium complexes. By the screening of radioisotope technique, Gd-DOTA-purine type complex was successfully prepared and showed MRI imaging for lung cancer cell into the mouse model.

• Bulletin of the Korean Chemical Society
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• 제32권4호
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• pp.1241-1248
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• 2011

Three dimensional quantitative structure-activity relationships (3D-QSARs) between new thiosemicarbazone analogues (1-31) as a substrate molecule and their inhibitory activity against tyrosinase as a receptor were performed and discussed quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methods. According to the optimized CoMSIA 2 model obtained from the above procedure, inhibitory activities were mainly dependent upon H-bond acceptor favored field (36.5%) of substrate molecules. The optimized CoMSIA 2 model, with the sensitivity of the perturbation and the prediction, produced by a progressive scrambling analysis was not dependent on chance correlation. From molecular docking studies, it is supposed that the inhibitory activation of the substrate molecules against tyrosinase (PDB code: 1WX2) would not take place via uncompetitive inhibition forming a chelate between copper atoms in the active site of tyrosinase and thiosemicarbazone moieties of the substrate molecules, but via competitive inhibition based on H-bonding.

• Bulletin of the Korean Chemical Society
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• 제18권11호
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• pp.1162-1166
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• 1997

Nature of palladium(Ⅱ) complexes with 7-membered chelates was studied by experimental and theoretical methods on a Pd(L)Cl2 system, where L is Ph2PNHCH2CH2NHPPh2(L1), Ph2PNHC6H4NHPPh2(L2). The palladium(Ⅱ) complexes were prepared and characterized by elemental analysis, IR, UV, 1H, and 31P NMR spectroscopy. Ab initio calculations with geometry optimizations were also performed for related model systems, Pd(L)Cl2; L=R2PNH(CH2)2NHPR2(L3), R2PNHC6H4NHPR2(L4), R2P(CH2)4PR2(L5), R2PCH2(C6H4)CH2PR2(L6); R=H, CH3.

• Journal of Radiation Protection and Research
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• 제17권2호
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• pp.49-59
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• 1992

이온 또는 착화된 상태의 방사성핵종의 이동에 대한 착화제의 영향을 조사하기 위하여 새로운 모델이 제시되었다. 착화된 방사성핵종의 이동거동은 착화제와 착화된 방사성핵종의 열화를 포함하는 대류-확산 이동방정식에 의해 해석되었다. 이 수학적 모델은 해석적인 방법 에 의해 구해졌으며 지연요소를 조사함으로써 분석되었다. 계산결과들은 감소된 지연요소에 의해 착화된 방사성핵종의 이동속도가 이온형태의 방사성핵종보다 매우 빠름을 보여주었다. 따라서 원자력발전소로부터의 착화제의 발생과 환경으로의 유출을 감소시킬 수 있는 새로운 구제책이 필요하다고 하겠다.

• 분석과학
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• 제8권4호
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• pp.519-527
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• 1995

The retention mechanism of Ni(II)-${\alpha}$-isonitroso-${\beta}$-diketone imine chelates in reversed-phase HPLC has been studied by examining the effect of temperature, mobile phase composition in acetonitrile-water mixture, and molecular structure on retention. The empirical retention equation was investigated to evaluate the properties of S (hydrophilic index). The value of the S index of the Ni(II) chelates decrease with the increasing column temperature and a linear relationship between S and log $k{_w}^{\prime}$ has been found. The results showed that the S index is influenced by the interaction between Ni(II) chelates and mobile phase. Molecular properties, van der Waals molar volume, polarizability and dipole moment, of the Ni(II) chelates were calculated by Cerius 2 program and the calculations were performed at Universal Force Field (UFF) model. The S value and log $k{_w}^{\prime}$ increase with decreasing the dipole moment of Ni(II) chelates.

• 방사성폐기물학회지
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• 제9권4호
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• pp.207-217
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• 2011

UV-Vis 분광광도법과 시간분해 레이저 유도 형광분광법(TRLFS)을 이용하여 흄산의 모사 리간드로 사용한 2,6-Dihydroxybenzoate(DHB)와 U(VI)의 착물형성반응을 조사하였다. U(VI)-DHB 착물 고유의 전하이동 흡수 스펙트럼을 분석한 결과, 착물형성반응은 우라늄-리간드 비가 1:1 또는 1:2 착물을 형성하는 이중 평형반응이며, 산도에 따라 착물종의 분포가 변한다는 것을 밝혔다. 계산된 착물형성상수 (log $K_1$ and log $K_2$)는 $12.4{\pm}0.1$과 $11.4{\pm}0.1$이다. 이에 더하여, TRLFS 방법으로 조사한 결과, DHB는 U(VI) 화학종들의 형광 소광제(quencher)로서 역할을 한다는 것을 확인하였다. 특히, 확인된 U(VI) 화학종 모두(${UO_2}^{2+}$, $(UO_2)_2{(OH)_2}^{2+}$과 $(UO_2)_3(OH)_5{^+})$에서 정적 (static) 및 동적 (dynamic) 소광작용이 공존하는 것으로 관찰되었다. 시간분해 형광 스펙트럼으로부터 리간드 농도에 따른 U(VI) 화학종의 형광세기와 형광수명을 측정하였으며, Stern-Volmer 식을 이용하여 분석하였다. 결정된 정적소광계수(KS)는 ${UO_2}^{2+}$, $(UO_2)_2{(OH)_2}^{2+}$ 과 $(UO_2)_3(OH)_5+$에 대하여 각각 $4.2{\pm}0.1$, $4.3{\pm}0.1$ 과 $4.34{\pm}0.08$이다. Stern-Volmer 식을 이용한 분석 결과, 단일 또는 이중 배위자 구조(mono- and bi-dentate)의 U(VI)-DHB 착물이 모두 정적소광효과에 관여하는 바닥상태 착물임을 확인하였다.