• Bulletin of the Korean Chemical Society
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• 제28권3호
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• pp.379-385
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• 2007

Receptor-oriented pharmacophore-based in silico screening is a powerful tool for rapidly screening large number of compounds for interactions with a given protein. Inhibition of the enzyme catechol-Omethyltransferase (COMT) offers a novel possibility for treating Parkinson's disease. Bisubstrate inhibitors of COMT containing the adenine of S-adenosylmethionine (SAM) and a catechol moiety are a new class of potent and selective inhibitor. In the present study, we used receptor-oriented pharmacophore-based in silico screening to examine the interactions between the active site of human COMT and bisubstrate inhibitors. We generated 20 pharmacophore maps, of which 4 maps reproduced the docking model of hCOMT and a bisubstrate inhibitor. Only one of these four, pharmacophore map I, effectively described the common features of a series of bisubstrate inhibitors. Pharmacophore map I consisted of one hydrogen bond acceptor (to Mg2+), three hydrogen bond donors (to Glu199, Glu90, and Gln120), and one hydrophobic feature (an active site region surrounded by several aromatic and hydrophobic residues). This map represented the most essential pharmacophore for explaining interactions between hCOMT and a bisubstrate inhibitor. These results revealed a pharmacophore that should help in the development of new drugs for treating Parkinson's disease.

• 한국식품과학회지
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• 제25권3호
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• pp.277-281
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• 1993

콜로이드 식품에서의 단백질의 구조적 안정성을 연구하기 위하여 7개의 BSA structural intermediates, succinylated ${\beta}-lactoglobulin$을 만든 후 CD, 이황화물 결합함량, hydrodynamic radius 등을 측정하여 그 구조적 특성을 규명했다. Refolding time이 길수록 BSA intermediates들은 native BSA 구조에 근접하는 것을 나타냈고 succinylation은 ${\beta}-lactoglobulin$의 순 음전하를 변화시켜 보다 aperiodic structure를 갖게하였다. Perchlorate 존재하 ${\beta}-casein$의 구조는 소수성 상호작용에 크게 영향 받는 것으로 나타났다.

• 한국응용과학기술학회지
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• 제29권2호
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• pp.278-285
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• 2012

낮은 농도와 높은 농도의 염 용액에서 Poly(styrene sulfonic acid)(PSSA) 겔의 팽윤도에 대한 이온 특성화 효과를 ${SO_3}^-$와 페닐 고리의 수소결합을 통하여 조사하였다. 낮은 농도에서 PSSA 수화 겔의 수축 정도는 ${SO_3}^-$와 물 사이의 수소 결합에 대한 음이온의 불안정화 영향 때문에 음이온에서는 $SCN^-$<$Br^-$<$Cl^-$<$F^-$의 순서를 따랐다. 재 팽윤은 계에서 특별한 상호 작용이 있을 때 높은 농도에서 관찰되었다. 반면 양이온에서 PSSA 겔의 수축은 $Li^+$<$Na^+$<$K^+$<$Ca^{+2}$ 순서를 따랐다. $Ca^{+2}$ 이온에서의 큰 수축 효과는 이가 양이온(+2)에 의한 PSSA 겔의 물리적 가교 때문에 나타난 것으로 보인다. 양이온에서의 수축은 ${SO_3}^-$와 양이온 사이의 상호작용 정도에 비례하였다. PSSA의 팽윤에 대한 이온 특성화 효과는 ${SO_3}^-$와 페닐 고리의 수화 수소결합에 대한 이온의 영향 정도, 양이온과 ${\pi}$ 전자의 상호작용, 소수성 상호작용, 그리고 분산력 등이 복합적으로 작용하여 나타난다고 볼 수 있다.

• 약학회지
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• 제35권6호
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• pp.461-465
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• 1991

Silica-based gel filtration chromatography has been used to characterize molecular weight of proteins. However, the molecular weight measured by this method was distorted by protein-silica interactions like hydrophobic and electrostatic forces. Therefore, we characterized protein-silica interaction using two forms of phytochrome (124 kDa) having different hydrophobicity and surface charge. PH and ionic strength affected the retention time of phytochrome suggesting that electrostatic force is the major interaction between protein and silica surface.

• Bulletin of the Korean Chemical Society
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• 제32권11호
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• pp.4071-4074
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• 2011

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.34-36
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• 1982

N-Methacryloyl-L-histidine and N-methacryloyl-L-histidine methyl ester were synthesized and polymerized to obtain polymeric catalysts with different functions. In the presence of each of these polymers the solvolytic reactions of p-nitrophenyl acetate (PNPA), 3-nitro-4-acetoxybenzoic acid(NABA), 3-acetoxy-N-trimethylanilinium iodide(ANTI) and 3-nitro-4-decanoyloxybenzoic acid(NDBA) were performed in 20% aqueous ethanol. For the purpose of comparison the low molecular weight analogs(LMWA's), L-histidine, L-histidine methyl ester and N-acetyl-L-histidine were also subjected to catalyze the solvolyses of above substrates. In the solvolysis of PNPA the polymeric catalysts exhibited lower activities than the LMWA's. However the ionic substrates, NABA and ANTI were solvolyzed at anomalous rate by polymeric catalyst, indicating that electrostatic effects are operative in the catalysis by polymers. Furthermore in the solvolysis of hydrophobic monomer NDBA, polymeric catalysts exhibited highly enhanced activities compared with the LMWA's implying that hydrophobic interaction can be the most important contribution to the high catalytic activity of imidazole-containing polymers.

• Journal of Photoscience
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• 제12권1호
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• pp.25-32
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• 2005

Binding of N-Alkyl phenothiazines (NAP) to bovine serum albumin (BSA) was studied by spectroscopic methods.It was found that the phenothiazine ring common to all drugs makes major contribution to interaction. However, the nature of alkylamino group at position 10 influences the protein binding significantly. Stern-Volmer plots indicated the presence of static component in the quenching mechanism. The high magnitude of rate constant of quenching indicated that the process of energy transfer occurs by intermolecular interaction and thus the drug-binding site is in close proximity to tryptophan residues of BSA. Binding studies in presence of hydrophobic probe, 8-anilino-1-naphthalein-sulphonic acid showed that there is hydrophobic interaction between drug and the probe and they do not share common sites in BSA. Thermodynamic parameters obtained from data at different temperatures showed that the binding of NAP to BSA predominantly involve hydrophobic forces. The effects of some cations and anions common ions were investigated on NAP-BSA interactions. The CD spectrum of BSA in presence of drug showedthat binding of drug leads to change in the helicity of the protein.

• Korea-Australia Rheology Journal
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• 제12권2호
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• pp.93-100
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• 2000

The interactions between methylated $\beta$-cyclodextrin (CD) and hydrophobically modified alkali-soluble associative polymers (HASE) were examined by a rheological technique. The effect of "capping" of hydrophobes by methylated $\beta$-cyclodextrin on the viscosity and modulus was evaluated. Model HASE polymers with $C_1$to $C_{20}$ alkyl hydrophobic groups ethoxylated with~10 moles of ethylene-oxide (EO 10) and at concentrations up to 3 wt% were examined. With the addition of methylated $\beta$-CD, the steady shear viscosity profiles shift from a Newtonian profile to one that display a shear-thinning characteristic. Significant "capping" of the hydrophobes occurs for HASE polymers with $C_{l2}$, $C_{16}$ and $C_{20}$ hydrophobes as reflected by the large reduction in the viscosity. However, the steady shear viscosity remains constant when the concentration of $\beta$-CD exceeds 1 wt%, suggesting that $\beta$-CD is not able to fully encapsulate the hydrophobes of the HASE polymer. The temperature variation plots indicate that the activation energy of the HASE-EO10-$C_{20}$ system and $\beta$-CD is dependent on the magnitude of the applied shear stress. These results further reinforce the hypothesis that $\beta$-CD is not able to completely remove all the hydrophobic associations.phobic associations.

• Bulletin of the Korean Chemical Society
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• 제28권7호
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• pp.1151-1155
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• 2007

In a previous study, a catalyst (A) was discovered for oxidative decarboxylation of melanin-concentrating hormone (MCH). To explain the catalytic action and to predict the structure of a new catalyst with improved activity, docking simulations were carried out for the complex formed between A and MCH. The simulations suggested that the three terminal groups of A form a hydrophobic pocket and that van der Waals interactions between the hydrophobic pocket and MCH play a role in stabilizing the MCH-A complex. Consequently, a new catalyst (B) was designed and synthesized in expectation of improved catalytic activity resulting from enhanced van der Waals interactions. The new catalyst, however, showed slightly lower catalytic activity. Lack of the accurate solution structure of MCH may be one of the factors associated with difficulties in prediction of improvement in catalytic activity by purely theoretical means. The results, however, revealed that variation of the acyl portion of the hydroxyproline portion may lead to improved catalysts.

• Bulletin of the Korean Chemical Society
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• 제30권8호
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• pp.1835-1838
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• 2009

Inhibition of human phenylethanolamine N-methyltransferase (hPNMT) has been proposed as a method for the treatment of several mental processes which related on adrenaline metabolism. We performed in silico screening to identify flavonoid inhibitors of hPNMT using automated docking method and selected 9 inhibitor candidates based on ligand score (LigScore) and binding free energy (${\Delta}G_{bind}$) estimation. Among 9 flavonoid candidates, 7 flavonoids belong to flavones while the rest of them belong to flavanone. All candidates have common chemical features; two hydrogen bond interactions with side chain of Lys75 and backbone carbonyl oxygen of Asn39, and two hydrophobic interactions. One hydrophobic site is formed by Val53, Leu262, and Met258 and the other is made up of Phe182, Ala186, Tyr222, and Val269. This study can be helpful to understand the structural features for inhibition of PNMT and showed flavonoids as promising inhibitor candidates for hPNMT.