• Reproductive and Developmental Biology
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• 제30권3호
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• pp.169-174
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• 2006

돼지 페르몬성 분자를 탐색하기 위하여 일련의 green odorant로서 기질 분자인 2-(Cyclohexyloxy)tetrahydrofurane 유도체들의 정량적인 구조와 수용체인 porcine odorant binding protein(pOBP) 사이의 결합 친화력 상수($p(Od)_{50}$)에 대한 비교 분자 유사성 지수 분석(CoMSIA)을 실행하였다. 가장 양호한 CoMSIA 모델(I-AI)은 기질 분자내 입체 중심의 절대 배열이 $I:\;C_{1'}(R),\;C_2(S)$인 분자를 atom based fit 정렬하였을 경우의 입체장 조건에서 유도되었으며 PLS 분석 결과, 예측성이 ${r^2}_{cv.}(q^2)=0.856)$ 그리고 적합성이 ${r^2}_{ncv.}=0.964)$ 이었다. 모델의 CoMSIA 등고도 상, pOBP와 냄새 분자 사이의 상호작용으로부터 가장 높은 결합 친화력을 나타내는 분자의 구조적 특정들을 이해할 수 있었다.

• 농약과학회지
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• 제9권4호
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• pp.279-286
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• 2005

일련의 새로운 기질 분자로서 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide 유도체들의 구조 변화와 그에 따른 발아 전, 논피 (Echinochloa crus-galli)에 대한 제초활성과의 분자 홀로그래피적(H) QSAR 관계를 연구하였다. 그 결과로부터 높은 제초활성 화합물들이 유도된 HQSAR 모델에 의하여 예측되었다. 가장 양호한 HQSAR 모델은 분자조각 크기($7{\sim}10bin$) 조건에서 유도된 모델(VI-1)이었다. 제초활성에 관한 HQSAR 모델(VI-1)은 높은 예측성($r^2_{cv.}$ 또는 $q^2=0.646$)과 상관성($r^2_{ncv.}=0.917$)에 근거하여 양호한 통계값들을 나타내었다. 그리고 HQSAR 기여도로부터 가장 낮은 제초활성은 4-(6-chloro-2-benzoxazolyloxy)phenoxy 고리($pred.pI_{50}=-3.20$)에 의존적이었다. 특히, (X)-phenoxy-N-(R)-phenylpropionamide 유도체의 R=4-fluoro, X=isobutoxy 치환체인 4-isobutoxyphenoxy-N-(4-fluorophenyl)propionamide (P2)는 가장 높은 제초활성($pred.pI_{50}=9.12$)을 나타내는 화합물로 예측되었다.

• Applied Biological Chemistry
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• 제49권3호
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• pp.238-242
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• 2006

기질 분자로서 새로운 5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hydroxycyclohex-2-en-1-one 유도체들의 치환기 변화$(R_1-R_4)$에 따른 발아 전, 벼(Oryza sativa L.) 및 논피(Echinochloa crus-galli)에 대한 제초활성을 비교 분자장 분석(CoMFA) 방법으로 연구하였다. 최적화 된 CoMFA 모델(벼: A5 및 논피: B3)은 atom based fit 정렬과 CoMFA장들의 조합 조건에서 유도되었으며 두 초종에 대한 두 모델들의 예측성과 적합성($q^2>0.6$ 및 ${r^2}_{ncv.}>0.94$)은 매우 양호하였다. HINT-CoMFA 등고도로부터 두 초종에 대한 선택성은 $R_2$와 $R_3$-치환기의 입체장과 소수성에 의존적이었다. 그러므로 입체적으로 작은 소수성 치환기의 도입으로 논피에 대한 제초활성을 개선할수 있을 것으로 예상되었다.

• Molecular & Cellular Toxicology
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• 제5권3호
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• pp.216-221
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• 2009

Bisphenol A (BPA) is commonly used in the production of pharmaceutical, industrial, and housing epoxy, as well as polycarbonate plastics. Owing to its extensive use, BPA can contaminate the environment either directly or through derivatives of these products. BPA has been classified as an endocrine disruptor chemicals (EDCs), and the primary toxicity of these EDCs in males involves the induction of reproductive system abnormality. First, in order to evaluate the direct effects on the Y chromosome associated with reproduction, we evaluated Y chromosome abnormalities using a Y chromosome microdeletion detection kit. However, we detected no Yq abnormality as the result of BPA exposure. Secondly, we performed high-density oligonucleotide array-based comparative genome hybridization (CGH) to assess genomic alteration as a component of our toxicity assessment. The results of our data analysis revealed some changes in copy number. Seven observed features were gains or losses in chromosomal DNA (P-value<1.0e-5, average log2 ratio>0.2). Interestingly, 21 probes of chr7:7312289-10272836 (qA1-qA2 in cytoband) were a commonly observed amplification (P-value 3.69e-10). Another region, chr14:4551029-10397399, was also commonly amplified (P-value 2.93e-12, average of log2 ratios in segment>0.3786). These regions include many genes associated with pheromone response, transcription, and signal transduction using ArrayToKegg software. These results help us to understand the molecular mechanisms underlying the reproductive effects induced by BPA.

• 대한화장품학회지
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• 제39권4호
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• pp.329-335
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• 2013

본 연구에서는 기질 화합물로써 일련의 4-hydroxybenzyl alchol (4-HBA) 유도체들의 치환기($R_1$ 및 $R_2$) 변화에 따른 tyrosinase 활성저해에 관한 3차원적인 구조-활성 상관관계(3D-QSARs) 모델을 유도하고 정량적으로 검토하였다. 그 결과, 입체장(S), 정전기장(E), 소수성장(Hy), 수소결합 받게장(HA) 및 수소결합 주게장(HD)의 조합조건에서 통계적으로 양호한 CoMSIA FF 모델(상관성; $r^2$ = 0.858 및 예측성; $q^2$ = 0.951)을 유도하였다. 등고도 분석결과에 의하면 기질분자의 $R_2$-치환기는 입체적으로 작고 음전하를 띄며, 소수성이면서 수소결합 주게장을 선호하지 않는 치환기가 올수록 tyrosinase 활성저해 작용이 용이하다. 그리고 $R_1$-치환기는 수소결합 주게장을 선호하는 치환기 이어서 $R_1$-치환체가 용이하게 탈 양성자화가 일어나야 tyrosinase 활성저해 작용을 용이하게 할 것이라고 예상되며, 이를 위해서는 $R_1$-치환기가 비 치환체(H)이어야 될 것으로 예상되었다.

• 대한화학회지
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• 제59권2호
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• pp.142-147
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• 2015

Two new chitosan derivatives, polyamine grafted chitosan copolymers have been synthesized for corrosion protection of carbon steel in acidic medium. First, methyl acrylate graft chitosan copolymer (CS-MAA) was prepared by the reaction of chitosan (CS) and methyl acrylate (MAA) via the Michael addition reaction. Then, CS-MAA was reacted with ethylene diamine (EN) and triethylene tetramine (TN) respectively to synthesize ethylene diamine grafted chitosan copolymer (CS-MAA-EN) and triethylene tetramine grafted chitosan copolymer (CS-MAA-TN), and the structures were characterized by Fourier-transform infrared spectroscopy (FT-IR). At last, the corrosion inhibition activities on Q235 carbon steel were investigated by using gravimetric measurements, metallographic microscope, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) measurements. The compounds CS-MAA-EN and CS-MAA-TN show an appreciable corrosion inhibition property against corrosion of Q235 carbon steel in 5% HCl solution at $25^{\circ}C$. It has been observed that CS-MAA-EN shows greater corrosion inhibition efficiency than CS-MAA-TN. The inhibition efficiency of CS-MAA-EN was close to 90% when the mass fraction concentration was 0.2%~0.3%; the inhibition efficiency of CS-MAA-TN was close to 85% when the mass fraction concentration was 0.02%. The present work provided very promising results in the preparation of green corrosion inhibitors.

• 통합자연과학논문집
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• 제9권2호
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• pp.128-135
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• 2016

5-hydroxytryptamine (serotonin) receptor ($5-HT_7R$) 7 is one of G-Protein coupled receptors, which is activated by the neurotransmitter Serotonin. After activation by serotonin, $5-HT_7$ activates the production of the intracellular signaling molecule cyclic AMP. $5-HT_7$ receptor has been found to be involved in the pathophysiology of various disorders. It is reported that $5-HT_7$ receptor antagonists can be used as antidepressant agents. In this study, we report the important structural and chemical parameters for 2-methoxyphenylpiperazinylakanamides as $5-HT_7R$ inhibitors. A 3D QSAR study based on comparative molecular field analysis (CoMFA) was performed. The best predictions were obtained for the best CoMFA model with $q^2$ of 0.594 with 6 components, $r^2$ of 0.986, Fisher value as 60.607, and an estimated standard error of 0.043. The predictive ability of the test set was 0.602. Results obtained the CoMFA models suggest that the data are well fitted and have high predictive ability. The contour maps are generated and studied. The contour analyses may serve as tool in the future for designing of novel and more potent $5-HT_7R$ derivatives.

• 통합자연과학논문집
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• 제10권2호
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• pp.78-84
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• 2017

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best HQSAR model was obtained using atoms, bonds, and chirality as fragment distinction parameter using hologram length 151 and 6 components with fragment size of minimum 4 and maximum 7. Significant cross-validated correlation coefficient ($q^2=0.774$) and non cross-validated correlation coefficients ($r^2=0.977$) were obtained. The model was then used to evaluate the six external test compounds and its $r^2_{pred}$ was found to be 0.614. Contribution map show that presence of cyclopropyl ring and its bulkier substituent's makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of novel and structurally related CXCR2 antagonists.

• 농업과학연구
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• 제34권2호
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• pp.171-179
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• 2007

The new insecticidal active molecules from the based on the holographic quantitative structure-activity relationships (HQSAR) between a series of $1-(R_1)-2-(n-octyl)-3-(R_2)$, $3-(R_3)-pseudothiourea$ derivatives and their insecticidal activities against Diamond-back moth (Plutella Xylostella Linnaeus) were designed and discussed quantitatively. The most active molecule from the based graphical analyses of atomic contribution maps with the optimized HQSAR C-1 model ($q^2=0.764$ & $r^2{ncv}=0.942$) was 1-(n-butyl)-2-(t-butyl)-3,3-diisopropylpseudothiourea (P1: $pI_{50}=5.30$, $IC_{50}=1.397ppm$). Therefore, it is suggested that the new designed molecule would increased the activity as much as 23.5 times as compared to X=n-octyl substituent 17($pI_{50}=4.00$, $IC_{50}=32.86ppm$) which was the highest active molecule in training set compounds.

• KSBB Journal
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• 제11권3호
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• pp.323-328
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• 1996

Diterpenoid 생합성의 중요한 전구체인 geranyl­g geranyl pyrophosphate의 공급을 위해 외부에서 geraniol을 넣어 주었을 때 taxol을 포함한 일부 taxane의 생산이 증대 됨을 알 수 있었다. 또한 투여 시기와 투여량에 따라 결과가 크게 변화하였다. Camphor와 menthol은 taxol과 같은 terpenoid 계열의 물질이지만 외부에서 공급하였을 때에는 taxol 생산을 증대시키는 효과는 없었다. 외부에서 인위적으로 taxol과 cephalomannine, baccatin ill 를 공급했을 때 모든 경우에서 taxal 생산은 자극받지 않았으며 taxal을 공급했을 경우에는 bacca tin ill 의 생산이, cephalamannine을 공급했을 경우에는 7 -epl- 1 Q-deacetyltaxol의 생산이, 그리고 baccatin ill을 공급했을 경우에는 10-deacetyltaxol의 생산이 각각 가장 많이 중대하였다.