• 대한화학회지
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• 제37권4호
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• pp.448-452
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• 1993

Folate 유사체의 anti-folate 활성과 물리적 성질의 상관성을 찾기 위하여 기하구조 파라미터, 쌍극자 모멘트, net charg, HOMO, LUMO 에너지 등 전자의 구조적 특성을 MM2와 MOT에 의해 검토하였다. 전자적 성질은 folate 유사체의 inhibition과 어떠한 상관성도 보이지 않았으며 형태분석에 의한 기하구조 파라미터가 상관성을 나타내었다.

• 농약과학회지
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• 제6권3호
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• pp.209-217
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• 2002

Metalaxyl 살균제 저항성(RPC)과 감수성(SPC) 고추역병균주(Phytaphthora capsici)들에 대한 2-N-benzyl-5-phenoxy-3-isothiazolone 유도체들의 살균활성을 비교분자 유사성 지수분석(CoMSIA)과 홀로그램 구조-활성 관계(HQSAR) 방법으로 분석하였다. 두 균주의 살균활성에 대한 PLS 계산결과, 교차 확인값($q^2$)과 Pearson 상관계수($r^2$) (CoMSIA: RPC; $q^2=0.675,\;r^2=0.942$, SPC; $q^2=0.350,\;r^2=0.876$ 및 HQSAR: RPC; $q^2=0.519,\;r^2=0.869$, SPC; $q^2=0.483,\;r^2=0.990$)를 비교한 바, 두 방법 모두 양호한 분석 결과를 나타내었다. 그리고 CoMSIA 등고도로부터 특히, RPC에 대한 선택적인 살균활성 요소는 phenoxy-기의 meta, para(C1-C6) 위치에 소수성이 작고 입체적으로 크지 않은 H-결합 받게가 치환 될 경우이었으며 CoMSIA 보다는 HQSAR 방법이 높은 예측성을 나타내었다.

• 약학회지
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• 제47권6호
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• pp.398-403
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• 2003

To investigate the relationship between structure and biological activity of phenylpropanoids, we measured effects of phenylpropanoids on anti-oxidant and whitening activity, In DPPH radical scavenging activity, caffeic acid analogues showed the significant anti-oxidant activity. Although phenylpropanoids did not inhibit purified-tyrosinase activity, they significantly inhibited tyrosinase activity and melanin production in MSH-stimulated B16 melanoma cells. However, phenylpropanoids did not affect tyrosinase expression in MSH-stimulated B16 melanoma cells, which suggest that inhibition of MSH-induced melanin production was due to tyrosinase inhibition mediated via other signal pathways but not expression of tyrosinase. Phenylpropanoids also significantly inhibited both hyaluronidase and elastase activity, suggesting that phenylpropanoids may be used as whitening, hydration and anti-wrinkling agents. Hydroxyl residue of aromatic ring in phenylpropanoids plays an important role in anti-oxidant and whitening activity.

• The Korean Journal of Physiology and Pharmacology
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• 제17권3호
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• pp.237-243
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• 2013

B13 is a ceramide analogue and apoptosis inducer with potent cytotoxic activity. A series of arylpropyl sulfonamide analogues of B13 were evaluated for their cytotoxicity using MTT assays in prostate cancer PC-3 and leukemia HL-60 cell lines. Some compounds (4, 9, 13, 14, 15, and 20) showed stronger activities than B13 in both tumor cell lines, and compound (15) gave the most potent activity with $IC_{50}$ values of 29.2 and 20.7 ${\mu}M$, for PC-3and HL-60 cells, respectively. Three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed to build highly reliable and predictive CoMSIA models with cross-validated $q^2$ values of 0.816 and 0.702, respectively. Our results suggest that long alkyl chains and a 1R, 2R configuration of the propyl group are important for the cytotoxic activities of arylpropyl sulfonamides. Moreover, the introduction of small hydrophobic groups in the phenyl ring and sulfonamide group could increase biological activity.

• 대한약학회:학술대회논문집
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• 대한약학회 2002년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2
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• pp.380.2-380.2
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• 2002

Peroxisome proliferator-activated receptor (PPAR)-$\gamma$ is a nuclear hormone receptor family that plays an important role in the transcriptional regulation of genes in cellular lipid and energy metabolism. In our search for Iigands for PPAR-$\gamma$ from natural resources. two phenylpropanoids. 3.4.5-Trimethoxy cinnamylalcohol (1) and 3.4.5- Trimethoxy cinnamaldehyde (2). were isolated as PPAR-$\gamma$ agonists from the MeOH extracts of Zanthoxylum schinifolium Sieb. & ZUCCo (Rutaceae) by activity-guided fractionation. These two compoundS bind and activated PPAR-$\gamma$ transcriptional activity in a dose dependent manner assessed by ligand-binding assay. While the maximum activities for PPAR-$\gamma$ of these compounds were comparable with that of rosiglitazone. which is currently used in the treatment of Type II diabetes. the potency of these compounds were much weaker than rosiglitazone ($ED_{50}$=t.2$\mu\textrm{M}$) with the $ED_{50}$ values of 9.08 and 4.08 $\mu\textrm{M}$. respectively. To examine the structure-activity relationship of phenylpropanoids. we prepared several phenylpropanoid derivatives and measured the activity. We observed that substituents at 4'- position could playa key role in determining the potency for PPAR-$\gamma$ agonistic activity .

• Journal of Microbiology and Biotechnology
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• 제8권6호
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• pp.595-600
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• 1998

In order to investigate a relationship of the structure-antifungal and hemolytic activities between cecropin A(1-8)-magainin 2(1-12) and cecropin A(1-8)-melittin(1-12) hybrid peptides, several analogues with amino acid substitution at positions 10 (Ile) and 16 (Ser) were designed and synthesized. The increase of the hydrophobicity by substituting with Leu, Phe, and Trp at position 16 in cecropin A(1-8)-magainin 2(1-12) did not have a significant effect on antifungal activity but caused a remarkable increase in hemolytic activity. These results indicate that the hydrophobic property at position 16 of cecropin A(1-8)-magainin 2(1-12) is more correlated to hemolytic activity than to antifungal activity. Replacement with Pro at position 10 of cecropin A(1-8)- magainin 2(1-12) and cecropin A(1-8)-melittin (1-12) caused a remarkable decrease in a-helical contents in the 50% TFE solution and induced a reduction in lytic activity against Aspergillus flavus, and Aspergillus fumigatus. These results demonstrate that flexibility at the central hinge region is essential for lytic activity against fungal cells and $\alpha$-helicity of the peptides.

• Archives of Pharmacal Research
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• 제20권4호
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• pp.368-371
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• 1997

In an effort to increase of the antitumor activity of 2(S)-$2^{I}$,$5^{I}$-trihydroxy-7, 8-dimethoxyflavanone isolated from Scutellaria indica, we synthesized its analogues, II, III and IV. They showed potent cytotoxicity in vitro against cancer cell lines, L1210, K562 and A549. On the basis of $ED_50$ values against the cancer cell lines, III exhibited about 2-7 times stronger activity than I against various cell lines. We tested the antitumor activity of the analogues against Sarcoma 180 cells in vivo and evaluated the structure-activity relationship. The antitumor activity appeared to be related to the hydrogen bond between carbonyl group at C-4 and hydroxyl group at C-5, in contrast to cytotoxic action.

• 대한약학회:학술대회논문집
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• 대한약학회 2002년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2
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• pp.143-146
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• 2002

Saponins are glycosidic compounds present in many edible and inedible plants. Structurally, they are composed of a lipid-soluble aglycone consisting of either a sterol or, more commonly, a triterpenoid and water-soluble sugar residues differing in type and amount of sugars ［1］. Because of their amphiphilic nature, they are highly surface-active. Their biological activity is closely related to the chemical structures that determine the polarity, hydrophobicith and acidity of compounds ［1］. (omitted)

• 대한화학회지
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• 제57권1호
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• pp.99-103
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• 2013

The present communication deals with the Pharmacophore modeling, 3D QSAR and docking analysis on series of Pyrimidine derivatives as potential calcium channel blockers. The computational studies showed hydrogen bond donor, hydrogen bond acceptor, and hydrophobic group are important features for calcium channel blocking activity. These studies showed that Pyrimidine scaffold can be utilized for designing of novel calcium channels blockers for CVS disorders.

• 약학회지
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• 제43권5호
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• pp.559-565
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• 1999

The two gericudranin E derivatives, GER-I & II, were synthesized and evaluated their antitumour activities for the elucidation of structure-activity relationship. 2,4,6-Trihydroxyacetophenone was converted to target molecules GER-I and GER-B in 5 steps via sequential protection, aldol condensation, Michael type-cyclization, regioselective C-benzylation. The cellular growth inhibition of compounds GER-I and GER-II were investigated against P388, L1210, K562, HCT-15, SK-HepG-1, MCF-7 as cancer cell lines and mouse splenocytes as a normal cell by MTT assay.