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성낙도,이상호,송종환,김형래 충남대학교 형질전환복제돼지연구센터 2004 논문집 Vol. No.8
새로운 quinclorac계 제초성 화합물을 탐색하기 위하여 기질 화합물로 3-phenyl-5-(3,7-dichloro-8 quinolinyl)-1,2,4-oxadiazole 유도체들의 벼(Ory)와 논피(Ech) 줄기 및 뿌리에 대한 생장 저해활성에 관한 비교 분자장 분석(CoMFA)과 분자 홀로그램 구조-활성관계(HQSAR)를 분석하였다. 두 초종의 부위 별 생장 저해 활성에 대한 PLS 계산에 따른 교차 확인된 예측성(q²)과 Pearson 상관계수(r²)를 비교한 바, HQSAR 모델이 CoMFA 모델보다 양호한 결과를 나타내었다. 논피에 대한 선택성 조건은 입체적으로 큰 치환기로서 phenyl 고리상에 양하전을 생성하는 전자 끌게가 도입되어야 할 것으로 판단되었으며 2,6-dichloro, U5 및 2,4,6-trichloro-치환체, U6(△pI_50=CoMFA: 1.18 및 HQSAR: 1.82) 등은 두 초종에 대하여 선택성과 고활성이 예측되는 화합물이었다. A series of new quinclorac family, herbicidal 3-pheny1-5-(3,7-dichloro-8- quinolinyl)-1,2,4-oxadiazole derivatives as substrate were synthesized and their growth inhibition activity (PI_(50)) against root and shoot of rice plant (Oryza sativa L) and barnyard grass (Echinochtoa crus-galli) were determined. And then comparative molecular field analysis (CoMFA) and molecular holographic quantitative structure- activity relationshiP (HQSAR) were compared in terms of their potential for predictiability. The statistical results were suggested that HQSAR based model had better predictability than CoMFA model. The selective factors to remove barnyard grass take electron withdrawing groups which can be created positive charge and steric bulky on the phenyl ring. Results revealed that the unknown 2,6-dichloro-substituent, U5 and 2,4,6-trichloro-substituent, U6(△pI_(50)=CoMFA: 1.18 & HQSAR: 1.82) were predicted as compound with higher activity and selectivity.
성낙도 한국농화학회 1989 Applied Biological Chemistry (Appl Biol Chem) Vol.32 No.2
In order to seek the molecular basis of higher insecticidal activity of the carbamates with two methyl groups, m-xylyl-N-methylcarbamate(MXNMC) than the corresponding unsubstituted phenyl N-methylcarbamate(PNMC), these two derivatives have been studied by molecular orbital(MO) theoretically using extended Hu◎ckel theory(EHT), and analysis of regression and linear free energy relationship(LFER). The most stable stereo structure(Z,Z) shows that the phenyl group occupies vertical(θ=90°) position on the plane of the N-methylcarbamyl group. Regression analysis shows that especially good correlation exists between the pI_(50) values and the calculated MO quantities when the hydrogen atomic charge of metaposition and of m-methyl groups, and LUMO energy are taken as variables. The LFER analysis on the carbamylation indicates that field(F) effect(60%) is slightly larger than resonance(R) effect(40%) in PNMC(F$gt;R), whereas, in case of MXNMC, R effect(98.6%) is much larger than F effect(1.4%)(R≫F). From the basis on the findings, the enhancement of insecticidal activity of MXNMC may be the result of hyperconjugation by m-methyl groups.
인공 DNase의 리간드 화합물로써 2,9-(N,N-Dimethylethylenedi-aminomethyl)-1,10-phenanthroline 분자내 수소결합들의 역할
성낙도,박경용 한국응용생명화학회 2005 Journal of Applied Biological Chemistry (J. Appl. Vol.48 No.4
In the catalytic hydrolysis of 2',3'-cAMP by the Cu(II) complexes of 2,9-(N,N-di-methylethylenediamino)- 1,10-phenanthroline (A) and 2,9-(N,N-dimethylethylenediaminomethyl)-1,10-phenanthroline (B) that are designed as a new ligand molecule of artificial DNase, due to the four intramolecular H-bonds forming between amino groups of ligand molecule and phosphoryl group of 2',3'-cAMP.It is anticipated that Cu(II) complexes of (A) and (B) are able to promote a rate that is as much as seventy thousand times faster than the catalytic hydrolysis rate of 2',3'-cAMP by Cu(II) complexes of 2,9-dimethyl-o-phenanthroline. 인공 DNase의 새로운 리간드 분자로 설계된 2,9-(N,Ndimethylethylenediamino)-1,10-phenanthroline(A) 및 2,9-(N,NDimethylethylenediaminomethyl)-1,10-phenanthroline(B)의 Cu(II) 착 화합물에 의한 2',3'-cAMP의 촉매 가수분해 반응에서 리간드 분자의 아미노기들과 2',3'-cAMP의 인산기 사이에 형성되는 분자내 4개의 수소결합들로 인하여 (A) 및 (B)의 Cu(II) 착 화합물은 2,9-dimethyl-o-phenanthroline의 Cu(II) 착 화합물에 의한 2',3'-cAMP의 촉매 가수분해 반응 속도를 7만배 이상 빠르게 촉진 할 것으로 예측되었다.
Docking and Virtual Screening Studies for New Leads of Boar Salivary Lipocalin
성낙도,박창식,박형연,김찬경 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.5
We have performed FlexX docking experiments to predict the best docking poses of 5-androst-16-en-3-ol or 5-androst-16-en-3-one to Boar salivary lipocalin (SAL). Since no steroids were found inside of the binding pocket of the X-ray structure of 1GM6, we tried to find docking structures after opening the pocket using the random tweak option implemented in SYBYL. This operation allowed the ligand to enter the pocket. The best poses generated from FlexX were different from the structures reported earlier, which calculated docking poses by manual docking followed by minimization. Analysis of docking poses allowed us to identify pharmacophores. From this information, virtual screening experiments using UNITY were performed. Among six candidates, 3-(3,7-dimethyloct-6-enylamino)propane-1,2-diol (Leadquest code name: 5755) was chosen for further development. Future work will involve synthesis of some derivatives of 5755 and biological experiments if any derivatives can control the biostimulation and improve reproductive efficiency in pigs.
정량적인 구조-활성상관(QSAR) 기법에 의한 새로운 농약의 개발 I : Ⅳ.국내의 연구 동향과 전망
성낙도 충남대학교 형질전환복제돼지연구센터 2004 논문집 Vol. No.8
Biological Hammett Equation에 기초하여 H문초-Fujita식으로 제안된 정량적인 구조 활성상관(QSAK) 기법 (Sung, Nack-Do (2002) Development of new agrochemicals by quantitative structure-activity relationship(QSAR) methodology. Kor, J. Pestic. S챠. 6: 166-174, 231-243 및 7: 1-11)에 따른 새로운 농약의 탐색과 개발에 관련하여 1990년도를 전후한 국내에서 이루어진 QSAR기법중 주로 2D QSAR기법의 활용연구 현황에 대하여 조명하였다. It was reviewed for the status of domestic research before and after 1990's for search of a new pesticides using 2D QSAR of quantitative structure-activily relationship (QSAR) methodologies (Sung. Nack-Do (2002) Development of new agrochemicals by quantitative structure-activity relationship (QSAR) methodology. Kor. J Pestic. Sci. 6. 166-174, 231-243 & 7, 1-11) which was proposed according to Hansch-Fujita equation based on the concept of biological Hammett equation.
성낙도 한국응용생명화학회 2003 Applied Biological Chemistry (Appl Biol Chem) Vol.46 No.3
Biological Hammett Equation에 기초하여 Hansch-Fujita식으로 제안된 정량적인 구조 활성상관(QSAR) 기법(Sung, Nack-Do (2002) Development of new agrochemicals by quantitative structure-activity relationship(QSAR) methodology. Kor. J. Pestic. Sci. 6: 166-174, 231-243 및 7: 1-11)에 따른 새로운 농약의 탐색과 개발에 관하여 1990년도를 전후한 국내에서 이루어진 QSAR 기법 중 주로 2D QSAR 기법의 활용연구 현황에 대하여 조명하였다. It was reviewed for the status of domestic research before and after 1990's for search of a new pesticides using 2D QSAR of quantitative structure-activity relationship (QSAR) methodologies (Sung, Nack-Do (2002) Development of new agrochemicals by quantitative structure-activity relationship (QSAR) methodology. Kor. J. Pestic. Sci. 6, 166-174, 231-243 & 7, 1-11) which was proposed according to Hansch-Fujita equation based on the concept of biological Hammett equation.
성낙도,박창식,장석찬,최경섭 충남대학교 형질전환복제돼지연구센터 2007 논문집 Vol. No.10
돼지 페르몬성 분자를 탐색하기 위하여 일련의 green odorant로서 기질 분자인 2-(cyclohexyloxy)tetrahydrofurane 유도체들의 정량적인 구조와 수용체인 porcine odorant binding protein (pOBP) 사이의 결합 친화력 상수(p(Od)_(50))에 대한 비교 분자 유사성 지수 분석(CoMSLA)을 실행하였다. 가장 양호한 CoMSLA 모델(I-AI)은 기질 분자내 입체 중심의 절대 배열이 I:C₁(R),C₂(S)인 분자를 atom based fit 정렬하였을 경우의 입체장 조건에서 유도되었으며 PLS 분석 결과, 예측성이 r²_(cv.)(q²)=0.856 그리고 적합성이 r²_(ncv.)=0.964이었다. 모델의 CoMSIA 등고도 상, pOBP와 냄새 분자 사이의 상호작용으로부터 가장 높은 결합 친화력을 나타내는 분자의 구조적 특징들을 이해할 수 있었다. To search of a new porcine pheromonal odorants, the comparative molecular similarity indices analysis (CoMSIA) between porcine odorant binding protein (pOBP) as receptor and ligands of green odorants 2-(cyclohexyloxy)tetra-hydrofurane derivatives as substrate molecule were conducted and disscused quantitatively. In the optimized. CoMSIA model (I-AI) with chirality (I: C₁(R), C₂(S)) in substrate molecules and atom based fit alignment (AF) of the odorants, the statistical PLS results showed the best predictability of the binding affinities based on the LOO cross-validated value r²_(cv.) (q²=0.856) and non cross-validated conventional coefficient (r²_(ncv.)= 0.964). The structural distinctions of the highest active molecules were able to understand from the interaction between poBP and green odorants in the contour maps with CoMSIA model.
성낙도,박창식,장석찬,최경섭 한국동물생명공학회(구 한국동물번식학회) 2006 Reproductive & developmental biology Vol.30 No.3
돼지 페르몬성 분자를 탐색하기 위하여 일련의 green odorant로서 기질 분자인 2-(cyclohexyloxy)tetrahydrofurane 유도체들의 정량적인 구조와 수용체인 porcine odorant binding protein (pOBP) 사이의 결합 친화력 상수(p(Od)50)에 대한 비교 분자 유사성 지수 분석(CoMSIA)을 실행하였다. 가장 양호한 CoMSIA 모델(I-AI)은 기질 분자내 입체 중심의 절대 배열이 I: C1'(R),C2(S)인 분자를 atom based fit 정렬하였을 경우의 입체장 조건에서 유도되었으며 PLS 분석 결과, 예측성이 r2cv.(q2)=0.856 그리고 적합성이 r2ncv.=0.964이었다. 모델의 CoMSIA 등고도 상, pOBP와 냄새 분자 사이의 상호작용으로부터 가장 높은 결합 친화력을 나타내는 분자의 구조적 특징들을 이해할 수 있었다. To search of a new porcine pheromonal odorants, the comparative molecular similarity indices analysis (CoMSIA) between porcine odorant binding protein (pOBP) as receptor and ligands of green odorants 2-(cyclohexyloxy)tetrahydrofurane derivatives as substrate molecule were conducted and disscused quantitatively. In the optimized CoMSIA model (I-AI) with chirality (I: C1'(R), C2(S)) in substrate molecules and atom based fit alignment (AF) of the odorants, the statistical PLS results showed the best predictability of the binding affinities based on the LOO cross-validated value r2cv. (q2=0.856) and non cross-validated conventional coefficient (r2ncv.= 0.964). The structural distinctions of the highest active molecules were able to understand from the interaction between pOBP and green odorants in the contour maps with CoMSIA model.