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명평근(Pyung-Keun Myung),강나나(Na-Na Kang),이재황(Jae-Hwang Lee),성낙도(Nack-Do Sung) 대한약학회 2010 약학회지 Vol.54 No.5
Comparative molecular field analyses (CoMFA) on the antiproliferative activity of N-substituted (R) 2-amino-5-(2,4-dihydroxyphenyl)-1,3,4-thiadiazole analogues (ADTs: 1-17) against bladder cancer (HCV29T) and rectal cancer (SW707) cells were studied quantitatively. The statistical predictability and fitness of CoMFA A1 model for bladder cancer cells were better than those of CoMFA F1 model for rectal cancer cells and the antiproliferative activity of ADTs depends on steric field (HCV29T: 93.1% & SW707: 83.8%). Also, from the contour maps of optimized CoMFA models, the activity for bladder cancer cells had predicted to increase when sterically favored groups were substituted on meta- and para-position, and sterically disfavored groups were substituted on one ortho-position of phenyl ring. The activity for rectal cancer cells had predicted to increase when sterically favored groups were substituted on para-position, and sterically disfavored groups were substituted on two ortho-position of phenyl ring as R-group.
Lysyl Hydroxylase의 저해활성을 증가시키기 위한 Minoxidil 유도체들의 구조적인 요건
명평근(Pyung-Keun Myung),성낙도(Nack-Do Sung),이재흥(Jae-Heung Lee) 한국생물공학회 2012 KSBB Journal Vol.27 No.2
In order to explore structural features of minoxidil analogs with a view of enhancing lysyl hydroxylase (LH) inhibitory activity, molecular holographic QSAR (HQSAR) and CoMSIA (comparative molecular similarity indices analysis) were performed. The results from the atomic contributions with optimized the HQSAR 6-2 model indicated that, in case of pyrimidine-1-N-oxide substituent, C2 atom of pyrimidine ring and C"3-C"4 bond of 4-piperidinol group showed the highest impact on the inhibitory activity towards LH enzyme. It was also evident from the information of the optimized CoMSIA F5 model that the inhibitory activity mainly depended on the hydrophobic field contribution (36%) and the hydrogen bond (H-bond) field contribution (49.2%) of substrate molecule. Particularly, it is predicted that the functional groups which disfavor H-bond acceptors in large space around the piperidinol group and also the functional groups which favor the H-bond acceptors at C"4 (& C"5) atom in R? group play a role for increased inhibitory activity. With this in mind, it is likely that a novel candidate having more improved inhibitory activity on hair growth could be designed in the future.
Phenoxy, Phenylthio 및 Benzyloxy-기가 치환된 Quinolone 유도체들의 항트리파노소마 활성에 대한 3D-QSAR 분석
명평근(Pyung-Keun Myung),강나나(Na-Na Kang),김상진(Sang-Jin Kim),성낙도(Nack-Do Sung) 대한약학회 2010 약학회지 Vol.54 No.4
Three dimensional quantitative-structure relationships (3D-QSARs) models between structures of phenoxy, phenylthio or benzyloxy substituted quinolone analogues and their antitrypanosomal activity against Chagas disease (Trypanosoma cruzi) were derived and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. The optimized CoMFA 1 model (q2=0.528 and r2=0.964) showed the best statistical results. According to the optimized CoMFA 1 model, the antitrypanosomal activities were dependent on the steric (60.0%) and electrostatic (36.2%) factors of quinolone derivatives. From the contour maps, it is predicted that the activity will be increased when sterically favored groups were located in R4 and R5 position and sterically disfavored groups were located in R2 position. Also, the positively charged groups on R2 would be able to increase the antitrypanosomal activities.
Medetomidine에 유발된 정좌반사소실에 대한 Tricyclic Isoxazole 유도체들의 항우울성에 관한 3D-QSAR 분석
명평근(Pyung-Keun Myung),성낙도(Nack-Do Sung),최민성(Min-Sung Choi) 大韓藥學會 2011 약학회지 Vol.55 No.2
To search the minimum structural requirement of tricyclic isoxazole analogues (1~30) as new class potent antidepressant, thee-dimensional quanti- tative-structure relationship (3D-QSAR) models between substituents (R1~R5) of tricyclic isoxazoles and their antidepressant activity against medetomidine-induced loss of righting were performed and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indies analysis (CoMSIA) methods. The correlativity and predictability (r2=0.484 and q2=0.947) of CoMSIA-2 model were higher than those of the rest models. The inhibitory activity against medetomidine-induced loss of righting was dependent on electrostatic field (43.4%), hydrophobic field (35.3%), and steric field (21.2%) of tricyclic isoxazoles. From the CoMSIA-2 contour maps, it is predicted that the antidepressant activity of potent antidepressants against medetomidine-induced loss of righting will be able to increase by the substituents (R1~R5) which were in accord with CoMSIA field.
para-Chloroamphetamine에 유도된 흥분작용에 대한 항우울 약물 Tricyclic Isoxazole 유도체들의 3D-QSAR 분석
명평근(Pyung-Keun Myung),성낙도(Nack-Do Sung),최민성(Min-Sung Choi) 大韓藥學會 2011 약학회지 Vol.55 No.2
To search a new anti-depressant agents against para-chloroamphetamine-induced excitation, three dimensional quantitative-structure relationships (3D-QSAR) models between structure of 3a,4-dihydro-3H-[1]-benzopyronao[4,3]isoxazoles (1-30) and thieir inhibitory activity against para-chloroamphetamine-induced excitation were performed and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. From these basis on the findings, the optimized CoMSIA-2F model (q2=0.793 and r2=0.952) showed the best statistical results. And also, it is found that the para-chloroamphetamine inhibitory activity from the optimized CoMSIA-2F model was dependent on steric field (35.2%) and electrostatic field (64.8%) of tricyclic isoxazoles. Particularly, it is predicted that the inhibitory activity against para-chloroamphetamine-induced excitation will be able to increase by the designed compounds from the CoMSIA-2F model.
1-(2-furyl)-3-phenylpropenone 유도체의 DNA Topoisomerase I 저해활성에 대한 parameter focusing
명평근(Pyung Keun Myung),최수라(Su La Choi),성낙도(Nack Do Sung) 대한약학회 2000 약학회지 Vol.44 No.4
Parameter focusing on the DNA topoisomerase-I inhibition with X-substituted phenyl substituents in 1-(2-furyl)-3-phenylpropenone derivatives as inhibition material were analyzed. From the basis on the results, the inhibition on DNA topoisomerase I suggested that the inhibition activities of X-substituted phenyl substitutents would depend largely on the net charge of beta-carbon atom, LUMO energy (e.v.) and STERIMOL parameter, B5 (width) of X. Among them, non-substituent (X=H), 1 and 2,2-dichloro substituent, 4 showed the highest DNA topoisomerase-I inhibition activity.
흰쥐 가슴샘에서 5-fluorouracil에 의한 종자중심의 신생과 단백질 변화
조근자(Keun-Ja Cho),한승로(Seung-Ro Han),김 선(Sun Kim),김수일(Soo-Il Kim),명평근(Pyung-Keun Myung),김무강(Moo-Kang Kim),김원식(Won-Sik Kim) 대한해부학회 2002 Anatomy & Cell Biology Vol.35 No.5
저자는 5-FU가 가슴샘에 미치는 영향을 형태학적 측면과 단백질 변화의 측면에서 연구하기 위하여, 흰쥐에게 5-FU 100 mg/kg을 투여한 후 3일, 6일 및 9일에 각각 희생시켜 광학 및 전자현미경 관찰, TUNEL면역반응 및 생화학적 연구를 실시하여 다음과 같은 결과를 얻었다. 1. 5-FU 투여 후 3일까지는 5-FU로 인하여 가슴샘의 겉질 두께가 감소하였고, 겉질의 가슴샘세포들이 현저하게 감소 하여 그 밀도가 속질과 비슷해졌다. 2. 5-FU 투여 후 6일부터는 회복기에 접어들면서 겉질 속에 종자중심이 신생되어 9일까지 계속 신생되고 커졌으며 종 자중심에서는 활발한 세포자멸사가 일어나고 있었다. 3. 전기영동과 Integrin Western Blot을 실시한 바, 5-FU 투여 후 6일부터 α1-integrin과 β1-integrin이 증가되었다. 이상의 결과로 볼 때, 5-FU는 처음에는 흰쥐 가슴샘 겉질에 있는 가슴샘세포에 직접 작용하여 세포자멸사를 일으켜 대량의 가슴샘세포들을 사멸시키는 것으로 보이며, 투여 후 시일이 경과하면 종자중심이 신생되고, 새롭게 형성된 종자중심에서는 대량의 B세포들이 생성되고 또한 B세포들이 활발한 세포자멸사 과정을 통해 선택적으로 제거되며, 동시에 겉질에서 T세포들이 정상밀도로 회복하는 과정에, α1-, β1-integrins가 결정적으로 작용하는 것으로 사료된다. Thymus is a lymphoid organ forming T-cells from hematogenous stem cells. There is no report on the germinal centers in the thymus except the Myasthenia gravis in human. In this study, new germinal centers were experimentally induced from 6 days after 5-FU treatment in the Sprague-Dawley rats. With germinal center formation, proteins of molecular weight 123 kDa on 6 days after 5-FU treatment, and 162 kDa and 205 kDa on 9 days after 5-FU treatment were increased in 5-FU treated group. These proteins revealed α1- and β1-integrins on integrin Western Blot. In this experiment, it was cosidered that α1-integrins and β1-integrins were the key proteins for proliferation of B cells within the newly formed thymic germinal centers and the massive apoptotic disposal of B-cells from the germinal centers, and the new formation of T cells within the cortex.
살충성(殺蟲性) 0,0-Diethylphenylphosphate 유도체(誘導體)의 형태(形態)와 반응성(反應性)에 관(關)한 분자궤도론적(分子軌度論的) 연구(硏究)
박승희,성낙도,명평근,전용구,이천배,Park, Seung-Heui,Sung, Nack-Do,Myung, Pyung-Keun,Jeon, Young-Koo,Lee, Chun-Bae 한국응용곤충학회 1986 한국식물보호학회지 Vol.24 No.4
대표적인 유기인계 살충성 0,0-diethylphenylphosphate 유도체의 양자 약리학적 특성에 대한 이해를 도모하기 위하여 EHT와 CNDO/2분자궤도 함수 계산방법으로 0,0-diethylphenylphosphate 분자의 형태와 에너지성분 및 반응성을 검토하였다. 형태이성체들에 대한 전체에너지($E_r$)와 쌍극자 능율값(${\mu}$)을 계산한 바, ${\theta}=0^{\circ}$보다 ${\theta}=90^{\circ}$인 형태가 ${\mu}=2.4D$와 $E_r=181.5(EHT)$ 및 $E_r=154.8kcal/mol(CNDO/2)$만큼 작은 값을 나타낼뿐만 아니라, steric factor도 작아지므로 ${\theta}=90^{\circ}$형태가 가장 알짜 안정화된 형태이었으며 ${\theta}=90^{\circ}$형태에 대한 HOMO, LUMO에너지, 알짜 전하, overlap population, AO계수 등을 계산하였다. Hammett식에 적용하며 치환기 효과를 검토한 결과, 전자를 끄는 치환기에 의하여 P원자의 양하전이 증가하는 coulomb term 효과와 LUMO에너지가 낮아지는 frontier orbital term 효과가 같은 경향으로 이루어저 charge-control-led reaction과 orbital-controlled reaction이 일어나는 $SN_2$형의 반응성을 갖는다는 사실을 알았다. Molecular orbital theoretical study on the stability of conformations and chemical reactivity of 0,0-diethylphenylphosphate derivatives were carried out by EHT and CNDO/2 molecular orbital calculation method. The results shown that the dipole moment(${\mu}$) and total energies of the ${\theta}=90^{\circ}$ conformer were ${\mu}=3.185D\;&\;E_t=-162.6479(au)$ and also that of the ${\theta}=0^{\circ}$ conformer were ${\mu}=5.596D\;&\;E_t=-162.4013(au)$, respectively. Therefore, the values of ${\mu}\;&\;E_t$ of the ${\theta}=90^{\circ}$ conformer were much smaller than that of the ${\theta}=0^{\circ}$ conformer. The form with angle of rotation ${\theta}=90^{\circ}$ of phenyl ring was shown to be most stable and this was interpreted in terms of electrostatic and steric effect. 0,0-diethylphenylphosphate derivatives are predicted to increase both charge and orbital controlled $SN_2$ reactivity of the electron withdrawing substituent reduces the HOMO & LUMO energy, while the electron withdrawing substituent due to increase in positive charge of phosphorus atom of phosphate molecule.