정량적인 구조-활성상관(QSAR) 기법에 의한 새로운 농약의 개발 : Ⅳ. 국내의 연구 동향과 전망 Ⅳ. A Tendency of Research and Prospect in Korea

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.

정량적인 구조-활성상관(QSAR) 기법에 의한 새로운 농약의 개발 -IV. 국내의 연구 동향과 전망-

성낙도,Sung, Nack-Do 한국응용생명화학회 2003 한국농화학회지 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 관련하여 1990년도를 전후한 국내에서 이루어진 QSAR 기법중 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-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.

N-(p-nitrophenyl)-p-chlorobenzohydrazonyl bromide에 對한 Hydrogen azid의 親核性 置換反應메카니즘과 그의 速度論的 硏究

成洛道,權奇星 圓光大學校 1979 論文集 Vol.13 No.2

The nucleophilic substitution of N-(p-nitrophenyl)-p-chlorobenzohydraonyl bromide(NHB) with hydrogen azid have been investigated by ultra-violet spectrophotometry in 50% dioxane-water mixed solvent at 28℃. The initial product of reaction was found to be the correspeonding hydrazonyl azid. Analysis of the solvent effect, the general base catalysis and the rate equation which can be applied over wide pH range suggests that the bimolecular subsitution proceed throught the SN₂mechanism above pH 6.50 and nucleophilic addtion elimination below pH 5.0. These two reactions occur competitively in the range of pH from 5.0 to 6.50.

Benzotriazole계 유도체의 제초활성과 분자 설계

성낙도,박현주,박승희,변종영 충남대학교부설 생명공학연구소 1992 생물공학연구지 Vol.2 No.-

Benzotriazole 유도체들의 정량적인 구조와 발아후 벼(Oryzae sativa L) 및 피(Echinochloa crus-galli)에 대한 생장저해 활성값(pI_50)사이의 관계들이 QSAR 방법으로 연구되었다. QSAR 분석에 의하면, 자유 라디칼 파라미터(E_R)가 매우 중요한 요소이었으며 pI_50 값은 파라치환기(X)의 E_R 파라미터에 대하여 포물선형의 관계를 나타내었다. (3)의 생장저해 활성은 (4)보다 우세하였으며 생장저해 활성이 가장 큰 화합물은 (3b)이었고 피의 생장저해 활성에 대한 E_R 파라미터의 적정값은 각각 E_R(3)=0.52와 E_R(4)=0.15이었다. 분자설계 결과, 치환기(X)가 전자 끌게이고 적정값 (0.52)와 E_R 파라미터를 가지는 분자가 가장 활성이 클 것으로 기대되었으며 Benzotriazole 유도체들의 생장저해 활성은 광합성반응(PS-II)에서 전자전달을 효과적으로 차단하는 결과로 믿어진다(1991년 9월 15일 접수, 1991년 9월 31일 수리). The relationships between the quantitative structure of benzotriazoles and their post-emergence growth inhibiting activity(pI_50) against Oryzae sativa L. and Echinochloa crus-galli were investigated using a generalized quantitative structure activity relationships(QSAR). According to the QSAR analysis, the free radical parameter (E_R) is a very important factor and the growth inhibiting activity values showed parabolic relation to E_R parameter of para-substituents(X). The activity of (3) was superior to those of (4) and (3b) is selected as the most highly effective compound. The optimal values of E_R parameter of the growth inhibiting activity aganist E. crus-galli are E_R(3)=0.52 and E_R(4)=0.15, respectively. From the result of molecular design, the substituents(X) of electron withdrawing properties and E_R parameter of optimal value(0.52) were most desirable for high activity of the benzotriazoles. And in view of this, benzotriazoles may also be effective in blocking the photosynthetic electron transfer.

살충성 O,O-Dimethyl-O-(3-Methyl-4-Nitrophenyl)-Phosphorothioate (Sumithion^�)의 전기화학적 환원반응에 미치는 Micell의 영향

成洛道,明平根,朴勝熙,金日光 圓光大學校 基礎自然科學硏究所 1987 基礎科學硏究誌 Vol.6 No.3

The electrochemical reduction of sumithion in various surfactants, NaLS, CTABr, Trition X-100 and in acetonitrile solution has been examined by DC, DP polarography and cyclic voltammetry(CV). Especially, in anionic surfactant, NaLS solution, the height of reduction wave is dramatic eliminated and half-vale potentials are shifted to strong negative potential (-2.7 volt vs. Ag-AgCl) by repulsion of nitro group in sumithion and anionic micell surfaces. the processes of reduction of sumithion were irreversibly electrochemical mechanism and the result of the reaction at high cathodic potential (-2.7 volt vs. Ag-Agl) by repulsion of nitro group in sumithion and anionic micell surfaces. The processes of reduction of sumithion were irreversibly electrochemical mechanism and the result of the reaction at high cathodic potential (-2.7 volt vs. Ag-AgC1), O,O-dimethy1-O-(3-methylhydoxyaminophenyl) phosphorothioate is formed as major product via O,O-dimethyl-O-(3-methylhydoxyaminophenyl) phosphorothioate in NaLS micell solution.

살균성, Phenylthionocarbamate 유도체들의 정량적인 구조와 독성과의 관계

성낙도,양숙영,박관용 충남대학교 농업과학연구소 2001 농업과학연구 Vol.28 No.1

아직까지 시도된 바 없는 살균성 phenylthionocarbamate 유도체들의 phenyl-치환기가 변화함에 따라 TOPKAT 계산으로 예측된 다양한 급성 및 만성 독성값에 미치는 정량적인 분자구조와 독성과의 관계 (QSTRs)를 검토한 결과는 다음과 같다. (1) 기질분자의 구조변화에 따른 독성치와 그의 판별점수 (D.S.)에 기초하여 분자 중 특정부분(FRAGMENT)이 양 (+)의 값으로 독성에 기여하는 대체적인 순서는 Aro, C=C, -O-, -NH- 및 할로겐 (X) 원자의 순이었다. (2) 대부분의 화합물들은 매우 높은 돌연변이와 발암성이 예측되었으며 특히, 치환기의 위치에 관계없이 fluoro-치환체는 B₂상수에 따른 입체효과 ((B₂)_(opt)=1.54Å)에 의하여 모두 100% 돌연변이를 발현한 반면에 trifluoromethyl-치환체는 돌연변이 발현 가능성이 전혀 없었다. (3) 가장 높은 독성 발현조건은 phenyl-치환기에 대한 소정의 적정값으로 돌연변이성에는 (B₂)_(opt)=1.54Å, 발암성에는 수컷 rat와 mouse는 (R)_(opt)=0.16 및 (π)_(opt)=0.16 그리고 rat는 경구독성은 LD_(50)(εLUMO)_(opt)=-0.52e.v, chronic LOAEL; (B₃)_(opt)=1.54Å, 어독성은 LC_(50);(log P)_(opt)=4.25 및 물벼룩에 대한 독성은 EC_(50),(σ)_(opt)=0.68를 나타내는 경우이었다. (4) 돌연변이성에는 할로겐 중 fluoro-기를 위시하여 nitro 및 methyl-기 등의 순서로 기여하였고 phenyl 고리 상, 치환기의 위치와 전자수수관계에는 대체로 무관한 경향을 나타내었다. The authors attempted to derive a comprehensive quantitative structure-toxicity relationships (QSTRs) between various physicochemical parameters of phenyl substituents in fungicidal phenylthionocarbamate derivatives and toxicity evaluated using TOPKAT calculation On the basis of this approach we made preditions for toxicity values for not yet tested substances with respect to these systems The results suggested that the optimal values. (B_(2))_(opt)=l.54_(A)(Ames mutagnicity). (R)_(opt)=0.l6 (car-cinogemcity of male rat). (π)_(opt)=0.16 (carcinogenicity of male mouse). (εLUMO)_(opt)=-0.52 ev (LD of rat oral). (B_(3)opt =l54_(A)(chronic LOAEL), (logP)_(opt) =425(LC_(50) of Fathead minnow) and (σ)_(opt)=-0.68(EC_(50) of Daphnia magna) of phenyl substituents were strongly correlated with the acute and chronic toxicities

Tricyclic Isoxazole 유도체들의 para-Chloroamphetamine 및 Medetomidine 저해활성 차이에 대한 3D-QSARs 분석

최민성,명평근,성낙도 충남대학교 약학대학 의약품개발연구소 2011 藥學論文集 Vol.26 No.-

Azomethine 結合의 伸縮振動에 미치는 置換基의 影響(第二報) : α-bromobenzaldehyde-p-nitrophenylhydrazone

成洛道,權奇星 圓光大學校 1980 論文集 Vol.14 No.2

The correlation of the azomethine and imid stretching frequencies with substituents of C-phenyl ring in α-bromobenzaldehyde-p-nitrophenylhydrazone derivatives have been studies by an infra-red spectrophotometry. The Hammett type equation ( ν= ?? ) was applied for this correlation and was possible to calculated the azomethine and imid group stretching frequencies for para, meta and ortho-substituents of C-phenyl ring in α-bromobenzaldehyde-p-nitro-phenylhydrazone derivatives. Substituents in a C-phenyl ring gave a good correlation with σand σ+ constant.

Azomethine 탄소원자의 친핵성 치환반응 (제 1 보) 물-디옥산 혼합용매중 Aryl N-Aroylchloroformimidate 유도체의 가용매 분해반응

성낙도,권기성,박문규 圓光大學校 1981 論文集 Vol.15 No.1

Kinetic studies on solvolsis reactions of aryl N-aroylchloroformimidate derivatives in 1.4-dioxane-water mixture have been carried out by means of ultra-violet spectrophotometry at 20℃. Results of m values of Grunwald-Weinstein plots(m=0.4~0.8), substituent effect(ρ=0.15), and n values of Kivinen plots(n=0.7~1.2), show that the solvolysis displacement of aryl N-aroylchloroformimidate derivatives proceed via SN₂ mechanism.

殺蟲性 O,O-Diethylphenylphospate 誘導體들에 依한 Acetylcholinesterase의 Phosphorylation에 미치는 自由에너지 關係

成洛道 충남대학교 농업과학연구소 1984 農業技術硏究報告 Vol.11 No.1

Linear free energy relationship(LFER) on the insecticidal activity of O, O-diethylphenylphosphate (A) and 3, 5-dimethylphenyl-O, O-diethylphosphate(B) derivatives were studied by EHT MO calculation method and regression analysis method. LFER between varying substituent constants and pI_50 constants of phosphates, (A) & (B) were calculated with applying Hammett, Okamoto-Brown, Taft and Swain-Lupton's DSP equations; percent resonance effect(R) and field effect(F) of (A) were %R=33.5 & %F=66.5 and also that of (B) were %R=2 & %F=98, respectively. On the basis of above findings, the insecticidal activities were similar for both (A) and (B), but (B) have larger field and inductive contribution than (A), due to the 3.5-dimethyl group of (B).