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Int. J. Mol. Sci., Volume 8, Issue 12 (December 2007), Pages 1196-1283

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Research

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Open AccessArticle Polyphenolic Profile and Antioxidant Activities of Oolong Tea Infusion under Various Steeping Conditions
Int. J. Mol. Sci. 2007, 8(12), 1196-1205; doi:10.3390/i8121196
Received: 15 October 2007 / Revised: 16 November 2006 / Accepted: 19 November 2006 / Published: 28 November 2007
Cited by 11 | PDF Full-text (138 KB) | HTML Full-text | XML Full-text
Abstract
The phenolic profile and antioxidant activities of oolong tea extract wereinvestigated after tea was steeped in 90 or 100 oC water for 3 or 10 min. The extractionyield increased with increasing temperature and extended steeping time. However, highertemperature and longer time [...] Read more.
The phenolic profile and antioxidant activities of oolong tea extract wereinvestigated after tea was steeped in 90 or 100 oC water for 3 or 10 min. The extractionyield increased with increasing temperature and extended steeping time. However, highertemperature and longer time (100 oC water for 10 min) led to loss of phenolics. Theaqueous extract of oolong tea (AEOT) at 100 oC for 3 min exhibited the strongestantioxidant activity. The major polyphenolic components of the AEOT were identified as(-)-epigallocatechin (EGC), (-)-epigallocatechin gallate (EGCG) and (-)-epicatechin-3-gallate (ECG). The two major catechins (EGC and EGCG) in the tea infusion contributedsignificantly to the investigated antioxidant activities [i.e., the 2,2-diphenyl-2-picrylhydrazyl hydrate (DPPH) radical scavenging and superoxide radical scavengingactivities] with high correlation values in r = 0.9486 and 0.9327 for the EGC and r =0.9592 and 0.8718 for the EGCG, respectively. Full article
Open AccessArticle The Interaction of Sheep Genomic DNA with a Cobalt(II) Complex Containing p-Nitrobenzoate and N,N`-Diethylnicotinamide Ligands
Int. J. Mol. Sci. 2007, 8(12), 1225-1233; doi:10.3390/i8121233
Received: 15 May 2007 / Revised: 16 November 2007 / Accepted: 23 November 2007 / Published: 13 December 2007
Cited by 9 | PDF Full-text (220 KB) | HTML Full-text | XML Full-text
Abstract
The synthesized cobalt(II) complex, CoPNBDENA and the binding of thiscomplex with sheep genomic DNA were investigated by UV–Visible absorption andviscosity techniques. Also the interaction of sheep genomic DNA with the complex wasstudied using the agarose gel electrophoresis method. The results indicated that [...] Read more.
The synthesized cobalt(II) complex, CoPNBDENA and the binding of thiscomplex with sheep genomic DNA were investigated by UV–Visible absorption andviscosity techniques. Also the interaction of sheep genomic DNA with the complex wasstudied using the agarose gel electrophoresis method. The results indicated that thecomplex interacted with DNA. The nature of the binding seemed to be mainly anelectrostatic interaction between DNA and the cobalt(II) complex. Other binding modessuch as hydrogen bonds may also exist in this system. In this study, after the interaction ofDNA– CoPNBDENA, it was observed that the migration of the DNA band became slow asthe amount of cobalt(II) complex was increased. This clearly demonstrates that theCoPNBDENA complex neutralizes the negative charges of DNA. Full article
(This article belongs to the Section Biochemistry, Molecular Biology and Biophysics)
Open AccessArticle Structural Characteristics and Reactivity Relationships of Nitroaromatic and Nitramine Explosives – A Review of Our Computational Chemistry and Spectroscopic Research
Int. J. Mol. Sci. 2007, 8(12), 1234-1264; doi:10.3390/i8121234
Received: 14 November 2007 / Revised: 27 November 2007 / Accepted: 30 November 2007 / Published: 13 December 2007
Cited by 18 | PDF Full-text (532 KB) | HTML Full-text | XML Full-text
Abstract
Although much has been discovered, discussed and written as to problems ofcontamination by various military unique compounds, particularly by the nitrogen basedenergetics (NOCs), remaining problems dictate further evaluation of actual and potentialrisk to the environment by these energetics and their derivatives and [...] Read more.
Although much has been discovered, discussed and written as to problems ofcontamination by various military unique compounds, particularly by the nitrogen basedenergetics (NOCs), remaining problems dictate further evaluation of actual and potentialrisk to the environment by these energetics and their derivatives and metabolites throughdetermination of their environmental impact—transport, fate and toxicity. This workcomprises an effort to understand structural relationships and degradation mechanisms ofcurrent and emerging explosives, including nitroaromatic; cyclic and cage cyclic nitramine;and a nitrocubane. This review of our computational chemistry and spectroscopic researchdescribes and compares competitive degradation mechanisms by free radical oxidative,reductive and alkali hydrolysis, relating them, when possible, to environmental risk. Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
Open AccessArticle Comparative QSTR Study Using Semi-Empirical and First Principle Methods Based Descriptors for Acute Toxicity of Diverse Organic Compounds to the Fathead Minnow
Int. J. Mol. Sci. 2007, 8(12), 1265-1283; doi:10.3390/ijms8121265
Received: 22 October 2007 / Revised: 26 November 2007 / Accepted: 4 December 2006 / Published: 3 January 2008
Cited by 6 | PDF Full-text (204 KB) | HTML Full-text | XML Full-text
Abstract
Several quantum-mechanics-based descriptors were derived for a diverse set of48 organic compounds using AM1, PM3, HF/6-31 G, and DFT-B3LYP/6-31 G (d) level ofthe theory. LC50 values of acute toxicity of the compounds were correlated to the fatheadminnow and predicted using calculated [...] Read more.
Several quantum-mechanics-based descriptors were derived for a diverse set of48 organic compounds using AM1, PM3, HF/6-31 G, and DFT-B3LYP/6-31 G (d) level ofthe theory. LC50 values of acute toxicity of the compounds were correlated to the fatheadminnow and predicted using calculated descriptors by employing ComprehensiveDescriptors for Structural and Statistical Analysis (CODESSA) program. The heuristicmethod, implemented in the CODESSA program for selecting the ‘best’ regression model,was applied to a pre-selection of the most-representative descriptors by sequentiallyeliminating descriptors that did not satisfy a certain level of statistical criterion. First model,statistically, the most significant one has been drawn up with the help of DFT calculationsin which the squared correlation coefficient R2 is 0.85, and the squared cross-validationcorrelation coefficient 2CV R is 0.79. Second model, which has been drawn up with the helpof HF calculations, has its statistical quality very close to the DFT-based one and in thismodel value of R2 is 0.84 and that of R2CV is 0.78. Third and fourth models have been drawnup with the help of AM1 and PM3 calculations, respectively. The values of R2 and R2CV in thethird case are correspondingly 0.79 and 0.66, whereas in the fourth case they are 0.78 and0.65 respectively. Results of this study clearly demonstrate that for the calculations of descriptors in modeling of acute toxicity of organic compounds to the fathead minnow, firstprincipal methods are much more useful than semi-empirical methods.Keywords: Comparative QSTR; fathead minnow; acute toxicity; DFT; HF; Full article
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)

Review

Jump to: Research

Open AccessReview Mechanism of Growth Inhibition of Human Cancer Cells by Conjugated Eicosapentaenoic Acid, an Inhibitor of DNA Polymerase and Topoisomerase
Int. J. Mol. Sci. 2007, 8(12), 1206-1224; doi:10.3390/i8121206
Received: 12 November 2007 / Revised: 27 November 2007 / Accepted: 28 November 2007 / Published: 7 December 2007
Cited by 3 | PDF Full-text (1131 KB) | HTML Full-text | XML Full-text
Abstract
DNA topoisomerases (topos) and DNA polymerases (pols) are involved in manyaspects of DNA metabolism such as replication reactions. We found that long chainunsaturated fatty acids such as polyunsaturated fatty acids (PUFA) (i.e., eicosapentaenoicacid (EPA) and docosahexaenoic acid (DHA)) inhibited the activities of [...] Read more.
DNA topoisomerases (topos) and DNA polymerases (pols) are involved in manyaspects of DNA metabolism such as replication reactions. We found that long chainunsaturated fatty acids such as polyunsaturated fatty acids (PUFA) (i.e., eicosapentaenoicacid (EPA) and docosahexaenoic acid (DHA)) inhibited the activities of eukaryotic pols andtopos in vitro, and the inhibitory effect of conjugated fatty acids converted from EPA andDHA (cEPA and cDHA) on pols and topos was stronger than that of normal EPA and DHA.cEPA and cDHA did not affect the activities of plant and prokaryotic pols or other DNAmetabolic enzymes tested. cEPA was a stronger inhibitor than cDHA with IC50 values formammalian pols and human topos of 11.0 - 31.8 and 0.5 - 2.5 μM, respectively. cEPAinhibited the proliferation of two human leukemia cell lines, NALM-6, which is a p53-wildtype, and HL-60, which is a p53-null mutant, and the inhibitory effect was stronger than thatof normal EPA. In both cell lines, cEPA arrested in the G1 phase, and increased cyclin Eprotein levels, indicating that it blocks the primary step of in vivo DNA replication byinhibiting the activity of replicative pols rather than topos. DNA replication-relatedproteins, such as RPA70, ATR and phosphorylated-Chk1/2, were increased by cEPAtreatment in the cell lines, suggesting that cEPA led to DNA replication fork stressinhibiting the activities of pols and topos, and the ATR-dependent DNA damage response pathway could respond to the inhibitor of DNA replication. The compound induced cellapoptosis through both p53-dependent and p53-independent pathways in cell lines NALM-6and HL-60, respectively. These results suggested the therapeutic potential of conjugatedPUFA, such as cEPA, as a leading anti-cancer compound that inhibited pols and toposactivities. Full article
(This article belongs to the Special Issue Natural Compounds for Cancer Treatment and Prevention)

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