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Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them
Ryu, Ho,Park, Jiyong,Kim, Hong Ki,Park, Ji Young,Kim, Seoung-Tae,Baik, Mu-Hyun American Chemical Society 2018 Organometallics Vol.37 No.19
<P>Quantum chemical molecular modeling has become a standard tool in organometallic chemistry. In particular, density functional theory calculations are now indispensable for investigating the mechanism of even complex reactions and deliver precise energies of intermediates and transition states. Because software packages have become user-friendly and are widely available, even nonexperts can now produce high-quality computer models. In this tutorial, we highlight nontrivial mistakes, misconceptions, and misinterpretations often encountered when producing models of a chemical reaction that can lead to wrong conclusions. The reasons for these errors are conceptually explained in simple terms, and remedies are offered.</P> [FIG OMISSION]</BR>
6-(3,4-디클로로페닐)아미노-7-클로로-5,8-퀴놀린디온의 항진균작용 및 안전성 평가
윤여표,김동현,이병무,허문영,정해문,강혜영,최정아,김도희,유충규 성균관대학교 약학연구소 1998 成均藥硏論文集 Vol.10 No.1
6-(3.4-Dichlorophenyl)amino-7-chloro-5.8-quinolinedione (RCK50) was tested for antifungal activities in mice systemically infected with Candida albicans. The therapeutic potential of RCK50 was also assessed in comparison with ketoconazole. RCK50 had ED_50 0.22±0.01 ㎎/㎏. Ketoconazole as a positive control had ED_50 6.00±1.70 ㎎/㎏. Intraperitoneally administered RCK50 at the ED_50 for 7 days and 14 days reduced Candida albicans colony count in the kidneys and liver. And administered RCK50 at the ED_50 for 14 days improved survival rates. The genotoxicities of RCK50 had been evaluated. RCK50 was negative in Ames test with Salmonella typhimurium and chromosomal aberration test in CHL cells. RCK50 did not show any clastogenic effect in mouse peripheral blood and was negative in mouse micronucleus assay. These results indicate that RCK50 has no genotoxic potential under these experimental conditions. Acute oral toxicity studies of RCK50 were carried out in ICR mice of both sexes. RCK50 did not show acute oral toxicities and LD_50 values were over 2.850 ㎎/㎏ in ICR mice.
Mullane, Kimberly C.,Ryu, Ho,Cheisson, Thibault,Grant, Lauren N.,Park, Ji Young,Manor, Brian C.,Carroll, Patrick J.,Baik, Mu-Hyun,Mindiola, Daniel J.,Schelter, Eric J. American Chemical Society 2018 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY - Vol.140 No.36
<P>Uranium complexes in the +3 and +4 oxidation states were prepared using the anionic PN<SUP>-</SUP> (PN<SUP>-</SUP> = (<I>N</I>-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide) ligand framework. New complexes include the halide starting materials, (PN)<SUB>2</SUB>U<SUP>III</SUP>I (<B>1</B>) and (PN)<SUB>2</SUB>U<SUP>IV</SUP>Cl<SUB>2</SUB> (<B>2</B>), which both yield (PN)<SUB>2</SUB>U<SUP>IV</SUP>(N<SUB>3</SUB>)<SUB>2</SUB> (<B>3</B>) by reaction with NaN<SUB>3</SUB>. Compound <B>3</B> was reduced with potassium graphite to produce a putative, transient uranium-nitrido moiety that underwent an intramolecular C-H activation to form a rare example of a parent imido complex, [K(THF)<SUB>3</SUB>][(PN)U<SUP>IV</SUP>(═NH)[<SUP><I>i</I></SUP>Pr<SUB>2</SUB>P(C<SUB>6</SUB>H<SUB>3</SUB>Me)N(C<SUB>6</SUB>H<SUB>2</SUB>Me<SUB>2</SUB>CH<SUB>2</SUB>)]] (<B>4</B>). Calculated reaction energy profiles strongly suggest that a C-H insertion becomes unfavorable when a reductant is present, offering a distinctively different reaction pathway than previously observed for other uranium nitride complexes.</P> [FIG OMISSION]</BR>
6-[(N-3,4-디플루오로페닐)아미노]-7-클로로-5,8-퀴놀린디온의 항진균작용 및 안전성 평가
유충규(Chung Kyu Ryu),김동현(Dong Hyun Kim),윤여표(Yeo Pyo Yun),이병무(Byung Mu Lee),허문영(Moon Young Heo),정해문(Hae Moon Chung),권상미(Sang Mee Kwon),정성희(Sung Hee Jung) 대한약학회 1996 약학회지 Vol.40 No.5
6-[(N-3,4-Difluorophenyl)amino]-7-chloro-5,8-quinolinedione(RCK4) was tested for antifungal activities, against systemic infections with Candida albicans in normal mice. The therapeutic potential of RCK4 had been assessed in comparison with ketoconazole and fluconazole. RCK4 had ED50, 0.30 +/- 0.14mg/kg but ketoconazole and fluconazole had ED50, 8.00 +/- 0.73, 10.00 +/- 0.43mg/kg respectively. Intraperitoneally administered RCK3 at the ED50 for 7 days and 14 days reduced Candida albicans colony count in the kidneys and liver as well as ketoconazole and fluconazole at these ED50. And administered RCK4 at the ED50 for 14 days improved survival rates as well as ketoconazole. Acute oral toxicity studies of RCK4 were carried out in ICR mice of both sexes. These acute oral toxicities of RCK4 were low and LD50 values were over 2,850mg/kg in ICR mice. The genotoxicities of RCK4 had been evaluated. RCK4 was negative in Ames test with Salmonella typhimurium and chromosomal aberration test in CHL cells. The clastogenicity was tested on the RCK4 with in vivo mouse micronucleus assay. RCK4 did not show any clastogenic effect in mouse peripheral blood and was negative in mouse micronucleus assay. These results indicate that RCK4 has no genotoxic potential under these experimental conditions.
6-[(N-4-클로로페닐)아미노]-7-클로로-5,8-퀴놀린디온의 in vivo 항진균 작용 및 독성 평가
유충규(Chung Kyu Ryu),김동현(Dong Hyun Kim),윤여표(Yeo Pyo Yun),이병무(Byung Mu Lee),허문영(Moon Young Heo),장성재(Seung Jae Jang),김효정(Hyo Jung Kim),박윤미(Yun Mi Park) 대한약학회 1995 약학회지 Vol.39 No.4
6-[(N-4-Chlorophenyl)amino]-7-chloro-5,8-quinolinedione (RCK20) was tested for antifungal activities, in vivo, against Candida albicans. RCK20 was compared with ketoconazole and fluconazole in the treatment of systemic infection with Candida albicans in normal rats. The therapeutic potential of RCK20 had been assessed by evaluating their activities (survival rate) against systemic infections with in normal mice with Candida albicans. RCK20 improved survival rates as well as ketoconazole. RCK20 had ED50, 0.25 +/- 0.18mg/kg but ketoconazole and fluconazole had ED50, 8.00 +/- 0.73, 10 +/- 0.43mg/kg respectively. Activities of RCK20 showed superior to that of ketoconazole and fluconazole. Intraperitoneally administered RCK20 at the ED50, 0.25mg/kg for 7 days and 14 days reduced Candida albicans colony count in the kidneys and livers as well as ketoconazole and fluconazole at these ED50, 8.00 and 10mg/kg. Acute oral toxicity studies of RCK20 were carried out in ICR mice of both sexes. These acute oral toxicities of RCK20 were low and LD50 values were over 2,850mg/kg in ICR mice. The Genotoxicities of RCK20 had been evaluated. RCK20 was negative in Ames test with Salmonella typhimurium(TA98 and TA1OO). The clastogenicity was tested on the RCK20 with in vivo mouse micronucleus assay. RCK20 did not show any clastogenic effect in mouse peripheral blood and was negative in mouse micronucleus assay. These results indicate that RCK20 has no genotoxic potential under these experimental condition.