• Journal of Integrative Natural Science
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• v.8 no.2
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• pp.81-88
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• 2015

c-Jun N-terminal kinase-3 (JNK3) is a member of the mitogen-activated protein kinase family (MAPK), and plays an important role in neurological disorders. Therefore, identification of selective JNK3 inhibitor may contribute towards neuroprotection therapies. In this work, we performed hologram quantitative structure-activity relationship (HQSAR) on a series of thiophene trisubstituted derivatives. The best predictions were obtained for HQSAR model with $q^2=0.628$ and $r^2=0.986$. Statistical parameters from the generated QSAR models indicated the data is well fitted and have high predictive ability. HQSAR result showed that atom, bond and chirality descriptors play an important role in JNK3 activity and also shows that electronegative groups is highly favourble to enhance the biological activity. Our results could be useful to design novel and selective JNK3 inhibitors.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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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.

• Food Science and Biotechnology
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• v.16 no.1
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• pp.116-122
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• 2007

Four compounds with antioxidant activity were isolated from the MeOH extract of peanut shells (pod) and identified as 5,7-dihydroxychromone (1), eriodictyol (2), 3',4',7-trihydroxyflavanone (3), and luteolin (4) by electron impact-mass spectrometry (EI-MS) and nuclear magnetic resonance (NMR) analyses. The relationship between antioxidant activity and chemical structure of the isolated compounds with their analogues [(-)-epicatechin, quercetin, taxifolin] was examined by measuring 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical-scavenging activity and using the 2-deoxy-D-ribose degradation system. The order of antioxidant activity on the basis of DPPH radical-scavenging was quercetin = (-)-epicatechin (6.0 molecules) > taxifolin (4,5 molecules) > 4 (luteolin; 4.0 molecules) > 2 (eriodictyol; 2.5 molecules) > 3 (3',4',7-trihydroxy-flavanone; 2.0 molecules) > 1 (5,7-dihydroxychromone; 0.5 molecules). On the other hand, using the 2-deoxy-D-ribose degradation system, the order of antioxidant activity was quercetin > 4 >> (-)-epicatechin ${\geq}\;2\;{\geq}$ taxifolin > 3 > 1. These compounds from peanut shells may provide defensive measures against oxidative stress and insects in the soil.

• Proceedings of the PSK Conference
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• 2002.10a
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• pp.356.2-356.2
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• 2002

The structure of 1-phenyl-2-substituted thiourea derivatives have been studied and optimized for their cytotoxic activity. The three dimensional quantitative structure activity relationship (3D-QSAR) was investigated using comparative molecular field analysis (CoMFA). The result suggested that electrostatic and steric factors of 2-alkylureido-1-phenyl propanol derivatives were correlated well with cytotoxic activity. (omitted)

• Archives of Pharmacal Research
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• v.20 no.2
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• pp.138-143
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• 1997

5-Aryl-2,3-dihydroimidazo[2,1-a]isoquinolines were reported to have strong antitumor activity and one of the derivatives such as $5-[4^{l}$ -(piperidinomethyl)phenyl]-2,3-dihydroimidazo[2,1-a] isoquinoline (1, SDZ 62-434) was found to be more effective than the clinical cytostatic agent edelfosine (2) in in vitro and in vivo assays. Currently SDZ 62-434 is in clinical trials in Europe. The structure-activity relationship studies of SDZ 62-434 showed that compounds with substitution on ring A were less active than the lead compound. Ring B in SDZ 62-434 was essential for the activity because compounds without B ring had no antitumor activity. Among the 3-arylisoquinolin-1-one derivatives, $3-[4^{I}$-(piperidinomethyl)phenyl] substituted analog had no antitumor activity but simple phenyl substituted compound, such as 4, showed the most potent antitumor activity in various human tumor cell lines.

• Bulletin of the Korean Chemical Society
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• v.33 no.5
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• pp.1527-1535
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• 2012

Selection of the most informative molecular descriptors from the original data set is a key step for development of quantitative structure activity/property relationship models. Recently, mutual information (MI) has gained increasing attention in feature selection problems. This paper presents an effective mutual information-based feature selection approach, named mutual information maximization by replacing collinear variables (MIMRCV), for nonlinear quantitative structure-property relationship models. The proposed variable selection method was applied to three different QSPR datasets, soil degradation half-life of 47 organophosphorus pesticides, GC-MS retention times of 85 volatile organic compounds, and water-to-micellar cetyltrimethylammonium bromide partition coefficients of 62 organic compounds.The obtained results revealed that using MIMRCV as feature selection method improves the predictive quality of the developed models compared to conventional MI based variable selection algorithms.

• Natural Product Sciences
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• v.21 no.4
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• pp.227-230
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• 2015

Chemical investigation of the fermentation broth of a Soft Coral-Derived fungus Pestalotiopsis sp., led to the isolation of a new phthalide derivative, pestalotiolide A (1), three known analogues (2, 3 and 4), along with 5'-O-acetyl uridine (5) first isolated as a natural product. The structure of the new compound (1) was established by comprehensive spectroscopic analysis and chemical methods. Compounds 1 - 4 possessed varying degrees of antiviral activities, which was reported for the first time. Compared to the positive control ribavirin ($IC_{50}=418.0{\mu}M$), pestalotiolide A (1) exhibited significant anti-EV71 activity in vitro, with an $IC_{50}$ value of $27.7{\mu}M$. Furthermore, the preliminary structure-activity relationship of antiviral activities was also discussed.

• The Korean Journal of Physiology and Pharmacology
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• v.13 no.1
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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.

• Journal of Photoscience
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• v.8 no.3_4
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• pp.119-121
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• 2001

Three-Dimensional Quantitative Structure-Activity Relationship(QSAR) has been investigated over 67 flavonoids to correlate and predict GI$\sub$50/ values. The partial least-squares(PLS) model was performed to calculate the activity of each derivatives, and this was compared with the actual value. The results of the cross-validated(${\gamma}$$^2$=0.997) values show that cytotoxic activities play an important role which is in good agreement with the observed GI$\sub$50/ values.

• YAKHAK HOEJI
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• v.60 no.3
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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.