• Rapid Communication in Photoscience
• /
• 제3권3호
• /
• pp.42-47
• /
• 2014

Development of molecular and supramolecular systems showing efficient photoinduced energy or electron transfer are of current research interest due to their applications in various chemical and biological processes. Various polypyridine metal complexes including Ru(II), Ru(III), Os(II), Pt(II), Fe(II), Re(I), Ir(III) and so on as a metal center introduce for expanding some more understanding of molecular-scale photoelectronics. Their complexes are concisely classified by the types of relay ligands as follows; (a) metal-direct ligand-metal system; dinuclear or trinuclear systems, (b) metal-nonconjugated ligand-metal system and metal-nonconjugated ligand system having flexible/rigid ligand, (c) metal-conjugated ligand-metal system, and (d) conjugated ligand-metal-conjugated ligand system and metal-self assembly ligand-metal system. It is pointed out that the role played by the relay ligands is important in constructing the metal complexes.

• Bulletin of the Korean Chemical Society
• /
• 제18권4호
• /
• pp.406-409
• /
• 1997

The various cobalt(Ⅱ) complexes were synthesized and characterized using tris-(2-benzimidazolylmethyl)amine (ntb) as a ligand where the ntb plays as a tripodal tetradentate ligand to form complexes with a trigonal pyramidal geometry. The complexes have 5 and 6 coordinate cobalt(Ⅱ) ions depending on the additional ligand used. In each complex the additional ligand, chloride anion, or acetate anion occupies the "open" site trans to the apical tertiary nitrogen atom of ntb ligand. Complex 1, [Co(Ⅱ)(ntb)Cl]Cl has a trigonal bipyramidal geometry. This geometry was easily constructed using ntb as a tetradentate ligand and chloride as a monodentate ligand. The complex is isostructural to the corresponding manganese(Ⅱ) complex. Crystal data are as follows: [Co(Ⅱ)(ntb)Cl]Cl·MeOH, 1. triclinic space group P1; a=13.524(2) Å, b=14.037(2) Å, c=17.275(1) Å; α=78.798(9), β=84.159(8)°, γ=65.504(9)°; V=2929.6(6) Å3; Z=4; R1=0.0715, wR2=0.1461 for reflections of I > 2σ(I). Six coordinate complex 2 [Co(ntb)(OAc)](OAc) was synthesized using ntb as a tetradentate ligand and acetate as a bidentate chelating ligand.

• 한국산업융합학회 논문집
• /
• 제15권4호
• /
• pp.95-101
• /
• 2012

In order to explain observed catalytic reactivity of aminophosphine complexes (seven-membered chelate), total energy, net charge, atomic orbital electron population, HOMO and LUMO energy of free ligands are calculated by PM3 methods of HyperChem 6.0. Free ligands are 1,2-bis{(diphosphino)amino}propane{$H_2PNHCH_2CH(CH_3)NHPH_2$;ligand 1},1,2-bis{(dimenylphosphino)amino}propane{$(CH_3)_2PNHCH_2CH(CH_3)NHP(CH_3)_2$;ligand 2},1,2-bis{(diphenylphosphino)amino}propane{$(C_6H_5)_2PNHCH_2CH(CH_3)NHP(C_6H_5)_2$;ligand 3}. The result showed that ligand 3 is stable than ligand 2 and ligand 1 and ligand 2 is stable than ligand 1 in total energy. Net charge of P atom is changed by H atom, methyl groups and phenyl groups in P atoms. Net charge of N atoms in ligands is nagative. The results of atomic orbital electron population are similar net charge data..

• Bulletin of the Korean Chemical Society
• /
• 제33권3호
• /
• pp.770-774
• /
• 2012

Protein loops are often involved in diverse biological functions, and some functional loops show conformational changes upon ligand binding. Since this conformational change is directly related to ligand binding pose and protein function, there have been numerous attempts to predict this change accurately. In this study, we show that it is plausible to obtain meaningful ensembles of loop conformations for flexible, ligand-binding protein loops efficiently by applying a loop modeling method. The loop modeling method employs triaxial loop closure algorithm for trial conformation generation and conformational space annealing for global energy optimization. When loop modeling was performed on the framework of ligand-free structure, loop structures within $3\AA$ RMSD from the crystal loop structure for the ligand-bound state were sampled in 4 out of 6 cases. This result is encouraging considering that no information on the ligand-bound state was used during the loop modeling process. We therefore expect that the present loop modeling method will be useful for future developments of flexible protein-ligand docking methods.

• 한국발생생물학회지:발생과생식
• /
• 제7권1호
• /
• pp.15-22
• /
• 2003

Fas는 세포자연사를 유도하는 세포 표면 수용체 단백질로서 면역계에서 중요한 역할을 한다. 이러한 Fas mRNA는 림프조직뿐만 아니 라 비 림프조직에서도 발현한다. 한편 대다수의 난포들은 세포자연사와 연관된 기 작을 통해 난포폐쇄로 진행되는 것으로 알려지고 있으나, 난포폐쇄에 관한 기작은 아직 규명되지 않았다. 따라서 본 연구의 목적은 먼저 생쥐의 난소의 과립세포와 난자에서 Fas와 Fas ligand의 발현 여부를 알아보고, Fas와 Fas ligand발현과 난포폐쇄와의 상관 관계를 알아보고자 하였다. RT-PCR을 수행한 결과, 난소내 과립세포와 난자에서 Fas와 Fas ligand mRNA가 모두 발현하는 것을 확인할 수 있었다. 면역조직화학적 염색 결과 또한, 원시 난포를 제외한 모든 발달 중인 난포의 과립세포와 난자들에서 Fas와 Fas ligand가 검출되는 것을 확인하였고, 특히 폐쇄를 보이는 난포에서 강한 발현을 보였다. 한편, 난소에서 세포자연사를 확인하기 위해 TUNEL 염색을 수행한 결과, TUNEL 양성을 보이는 과립세포와 난자의 수는 건강한 정상 난포에 비해 폐쇄난포에서 증가하는 것을 관찰할 수 있었다. 이상의 결과들은 난소내 과립세포와 난자에서 Fas와 Fas ligand 발현과 난포폐쇄와 상관 관계가 있음을 보여주고 있으며, 이러한 Fas와 Fas ligand가 생쥐 난소내 난포폐쇄 유발에 관여하고 있을 것으로 사료된다

• Biomolecules & Therapeutics
• /
• 제7권2호
• /
• pp.164-169
• /
• 1999

The synthesis and antimicrobial activity of N-substituted glycol derivatives of Norfloxacin were described. Norfloxacin was treated with chloroacetyl chloride to yield chloroacetyl norfloxacin (1). This compounds was reacted with alkyldiamines to afford bivalent ligand quinolone carboxylic acids (2-6), which was added to pivaloyloxymethyl chloride to give bivalent ligand pivaloyloxymethyl quinolone carboxylates (7-11). Chloroacetyl norfloxacin (1) treated with alkylamines to obtain monovalent ligand quinolone carboxylic acids (12-15), which was reacted with pivaloyloxymethyl chloride to get monovalent ligand pivaloyloxymethyl quinolone carboxylates (16-19). Free carboxylic quinolones (2-6, 12-15) showed little stronger activities to their pivaloyloxymethyl esters (7-11, 16-19). In monovalent ligand quinolone analogues, longer a1kyl chain com-pounds showed stronger activities than shorter one.

• Journal of Industrial and Engineering Chemistry
• /
• 제67권
• /
• pp.293-300
• /
• 2018

Lipocalins are diverse group of small extracellular proteins found in various organisms. In this study, members of 10 non-homologous lipocalin-ligand crystal complex structures were remodeled using rigid and flexible ligand modes to validate the prediction efficiency of molecular docking simulation. The modeled ligand conformations indicated a high prediction accuracy in rigid ligand mode using cluster based analysis for most cases whereas the flexible ligand mode required further considerations such as ligand binding energy and RMSD for some cases. This in silico study is expected to serve as a platform in the screening of novel ligands against lipocalin family of proteins.

• 대한의용생체공학회:의공학회지
• /
• 제43권2호
• /
• pp.71-80
• /
• 2022

The interaction between dual-ligand decorated particle-based delivery system and target cell under shear flow is predicted using probability model developed. We assumed the two kinds of ligand are decorated on the surface of the particle with 10% length difference. Fixed with other biophysical parameters, a study on the particle-cell interaction for the different non-specific interaction parameter is performed. To induce the firm adhesion, short ligand-receptor should be engaged. Also, it is shown that the rational design of ligand-receptor interaction, including receptor number, specific interaction parameter, kinds of ligand-receptor, etc., should be considered.

• Bulletin of the Korean Chemical Society
• /
• 제20권8호
• /
• pp.943-947
• /
• 1999

Ligand field analyses for tris(biuret)chromium(III) chloride and hexaureachromium(III) bromide were performed and compared to understand the ligand field properties of both ligands. The optimized eσO and eπO values indicate that coordinated oxygen atom in biuret ligand is a moderate s- and strong p-donor, while that in urea ligand is a weak σ- and moderate π-donor. The electronic structures of those two complexes are quite different and they were well accounted by inclusion of an anisotropic p bonding.

• 청정기술
• /
• 제17권1호
• /
• pp.13-18
• /
• 2011

포스핀(phosphine) 리간드(ligand)가 도포된 메조포러스 실리카(mesoporous silicas)에 팔라듐 나노입자를 도입하여 새로운 팔라듐(Pd) 불균일 촉매(heterogeneous catalyst)를 제조하였다. 제조된 촉매는 브롬화벤젠 유도체(bromobenzene derivatives)들의 Suzuki cross-coupling 반응에 대하여 뛰어난 촉매활성을 나타내었고 촉매를 두 번째 사용하였을 때는 수율이 감소하였다.