• Bulletin of the Korean Chemical Society
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• 제15권12호
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• pp.1070-1079
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• 1994

Quantitative Structure-Activity Relationship (QSAR) studies are performed for the sets of 40 quinolones and 47 naphthyridines. Net charge, van der Waals volume, polarizability, and dipole moment are empolyed as theoretical descriptors(independent variables) to find the relationship between activity and physicochemical properties such as electrostatic effect, steric effect, and transferability. The results are analyzed by the regression and the factor analysis. It is found that for Gram-negative bacteria, the QSAR of quinolone and naphthyridine are substantially different: to describe the activity, the electrostatic effect is the most important for quinolone, and the steric effect and the transferability for naphthyridine.

• Bulletin of the Korean Chemical Society
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• 제22권4호
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• pp.388-394
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• 2001

Quantitative Structure-Activity Relationship (QSAR) have been established of 57 fluorovinyloxyacetamides compounds to correlate and predict EC50 values. Genetic algorithm (GA) and multiple linear regression analysis were used to select the descriptors and to generate the equations that relate the structural features to the biological activities. This equation consists of three descriptors calculated from the molecular structures with molecular mechanics and quantum-chemical methods. The results of MLR and GA show that dipole moment of z-axis, radius of gyration and logP play an important role in growth inhibition of barnyard grass.

• Journal of the Korean Wood Science and Technology
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• 제34권2호
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• pp.88-94
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• 2006

The purpose of this study is to examine the relationship between antioxidant activities and chemical structures of various chalcones. Twenty-two chalcones were assessed for their radical scavenging activity using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) assay. Of 22 compounds tested, the most active on DPPH radical was 2',4-dihydroxy-3,3'5-trimethoxy-5'-propylchacone (4) (72.6% at 100 ppm). It was followed by 3',4'-dihydroxy-3,4,5-trimethoxy-6'-methylchalcone (6), 2',4,4'-trihydroxy-3-methoxy-5-propenylchalcone (7) and 2',4,4'-trihydroxy-3,5-dimethoxychalcone (13). Based on the results, we concluded that the scavenging activity is controlled by the number and the position of the substitution in the compound.

• Bulletin of the Korean Chemical Society
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• 제32권10호
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• pp.3566-3570
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• 2011

A series of 2,4,6-tripyridyl pyridines were synthesized, and evaluated for their antitumor cytotoxicity, topoisomerase I and II inhibitory activity. From the eighteen prepared compounds, compounds 10-12 have shown better or similar cytotoxicity against several human cancer cell lines as compared to 2,2':6',2"-terpyridine and doxorubicin. Especially, compound 10 exhibited the most potent cytotoxicity better than positive controls. Structure-activity relationship study indicated that 2,2':6',2"-terpyridine skeleton has an important role in displaying significant cytotoxicity against several human cancer cell lines.

• 약학회지
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• 제60권3호
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• pp.141-145
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• 2016

The current study was conducted to evaluate the lifespan extension effects of leonurine and its synthetic fragmental analogs using Caenohabditis elegans model system. Leonurine significantly prolonged the lifespan of C. elegans in a dose-dependent manner. To dissect the structure-activity relationship between leonurine and lifespan extension activity, seven novel fragmental analogs were synthesized and evaluated. Our study revealed that benzoate part of leonurine is responsible for its lifespan extension property rather than quanidine moiety.

• Food Science and Biotechnology
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• 제17권3호
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• pp.501-507
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• 2008

The quantitative structure-activity relationships (QSAR) study of antioxidative anthocyanidins and their glycosides were evaluated using 4 different assays of Trolox equivalent antioxidant capacity (TEAC), superoxide radical ($O_2^{{\cdot}-}$), hydrogen peroxide ($H_2O_2$), and peroxynitrite radical ($ONOO^-$) scavenging with TSAR software. Four models were developed with significant predictive values ($r^2$ and p value), which indicated that the antioxidant activities were mainly governed by the 3-dimensional structural energy (torsional energy), constitutional properties (the number of hydroxyl and methyl groups), and electrostatic properties (heat of formation, and dipole, quadrupole, and octupole components). This QSAR approach could contribute to a better understanding of structural properties of anthocyanidins and their glycosides that are responsible for their antioxidant activities. It might also be useful in predicting the antioxidant activities of other anthocyanins.

• Archives of Pharmacal Research
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• 제21권3호
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• pp.273-277
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• 1998

In order to determine the structure-activity relationships for antioxidative effects of gagaminine, a steroidal alkaloid isolated from the roots of Cynanchum wilfordi (Asclepiadaceae), two derivatives identified as sarcostin and penupogenin were prepared from gagaminine by hydrolysis and reduction. These compounds were evaluated for the inhibitory effects on the aidehyde oxidase activity and on lipid perbxidation in vitro. Furthermore, their effects were compared with those of gagaminine and the related compounds, cinnamic acid and nicotinic acid. The results of this study prove that the cinnamoyl group in the structure of gagaminine is critical in inhibition of the aldehyde oxidase activity while the nicotinoyl group may be necessary for anti-lipid peroxidation of the compound.

• The Korean Journal of Physiology and Pharmacology
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• 제13권1호
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• pp.55-59
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• 2009

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor($h{\alpha}4{\beta}2$ and $h{\alpha}3{\beta}4$) agonists was studied using comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best predictive models($q^2=0.926$ and 0.945, ${r^2}_{ncv}=0.983$ and 0.988). This study can be used to develop potent $h{\alpha}4{\beta}2$ receptor agonists with low activity on $h{\alpha}3{\beta}4$ subtype.

• 약학회지
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• 제55권2호
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• pp.154-159
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• 2011

During the search for a novel compound that can inhibit NF-${\kappa}B$ activation, 6-hydroxy-7-methoxychroman-2-carboxylic acid phenyl amide (KL-1156) was identified as a good inhibitor of NF-${\kappa}B$ activation. In the present study, we describe the synthesis of methylchroman-2-carboxylic acid N-(disubstituted)phenylamide derivatives (1 and 2 serieses). In addition, their inhibitory effects of NF-${\kappa}B$ are compared with activity of KL-1156 and SAR (structure activity relationship) are explored.

• Journal of the Korean Wood Science and Technology
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• 제32권3호
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• pp.66-70
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• 2004

The antioxidant activities of six isoflavonoids isolated from Sophora japonica wood and bark were examined by DPPH (1,1-diphenyl-2-picrylhydrazyl) free radical scavenging method. This study was focused on the relationship between antioxidant activity of isoflavonoids and their chemical structures. From the results of this study, it could be concluded that the hydroxyl groups that linked at ring B and ring A in isoflavonoids have importance in the antioxidant activity. Additionally, the absence of the 2,3-double bond on the isoflavonoid enhances its antioxidant activity.