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N-[1-(benzotriazol-1-yl)aryl]arylamine 유도체의 항균성과 정량적 구조활성 관계(QSAR)
성낙도,김경훈,최우영,김홍기,Sung, Nack-Do,Kim, Kyoung-Hoon,Choi, Woo-Young,Kim, Hong-Ki 한국응용생명화학회 1992 Applied Biological Chemistry (Appl Biol Chem) Vol.35 No.1
일련의 새로운 N-[1-(benzotriazol-1-yl)-X-치환-aryl]-Y-치환-arylamine 유도체를 합성하고 Pyricularia oryzae, Fusarium oxysporum f. sp. sesami, Valsa ceratosperma 및 Botrytis cinerea에 대한 항균활성$(pI_{50})$을 한천 희석법으로 측정하여 정량적인 구조-활성 관계$(QSAR_S)$를 분석한 바, X 및 Y-치환기들의 ${\pi}$와 ${\sigma}$ 및 $M_R$ 파라미터가 항균 활성을 결정하는 중요한 요소이었다. 4-bromo 치환체(1d 및 2b)가 항균활성이 제일 큰 화합물이었으며, 중성 pH에서 1의 가수분해 반응에 대한 반감기$(T_{1/2})$는 약 1.5일 이었다. 기질 화합물의 분자궤도(MO) 함수와 항균 반응에 대한 자유에너지 관계$(LFER_S)$ 그리고 분자 설계의 결과들이 검토되었다. A series of new N-[1-(benzotriazol-1-yl)aryl]arylamine derivatives were synthesized and their antifungal activities $(pI_{50})$ in vitro against Pyricularia oryzae, Fusarium oxysporum f. sp. sesami, Valsa ceratosperma and Botrytis cinerea were dertermined by the agar medium dilution method. From the results of the quantitative structure-activity relationships $(QSAR_S)$ analysis, $hydrophobicity({\pi})$, $electronic({\Sigma\sigma})$ and molar $refractivity({\Sigma}M_R)$ parameter of X & Y-substituents on the phenyl group were also shown to be important factor in determining the variation in the antifungal activity. 4-Bromo group substituents (1d & 2b) were the most effective compounds and the $half-life(T_{1/2})$ on the hydrolysis of X(1) at netural pH was about 1.5 day. Molecular orbital(MO) functions of substrate compound, linear free energy relationships$(LFER_S)$ on the antifungal reactivity arid the results of molecular design were also discussed.
성낙도 ( Nack-do Sung ),정훈성 ( Hoon-sung Jung ),김상진 ( Sang-jin Kim ) 대한화장품학회 2004 대한화장품학회지 Vol.30 No.4
일련의 Alkyl-3,4-dihydroxybenzoate (A)와 N-Alkyl-3,4-dihydroxybenzamide (B) 유도체들의 치환기(R<sub>1</sub> 및 R<sub>2</sub>) 변화에 따른 멜라닌생성 저해활성 관계들을 HQSAR 방법으로 분석하였다. 멜라닌생성 저해활성에 관하여 유도된 HQSAR 모델은 매우 양호한 예측성(cross-validated r<sup>2</sup><sub>cv.</sub>, q<sup>2</sup>=0.674)과 적합성(non-cross-validated, r<sup>2</sup><sub>ncv</sub>=0.936)을 나타내었다. 멜라닌생성 저해활성과 가수분해 반응성은 공히, (A)가 (B)보다 컸으며(A>B), R<sub>1</sub>-치환기가 R<sub>2</sub>-치환기보다 저해활성에 의존적인 경향을 나타내었다(R<sub>1</sub>>R<sub>2</sub>). 또한, 경계분자궤도(FMO) 이론에 따라 가수분해 반응은 (A), (B)의 LUMO와 물분자의 HOMO 사이에 강한 상호작용으로 orbital-control 반응인 친핵성 첨가-제거반응(Ad<sub>N-E</sub>)이 주로 일어나는 것을 알 수 있었다. Holographic quantitative structure activity relationships (HQSAR) between the melanogenesis inhibitory activities of alkyl-3,4-dihydroxybenzoate (A) and N-Alkyl-3,4-dihydroxybenzamide (B) derivatives were analyzed and discussed. The statistical results of HQSAR model for the activities showed the best predictability of the activities based on the cross-validated r<sup>2</sup><sub>cv</sub>(q<sup>2</sup>=0.674), non-cross-validated, conventional coefficient (r<sup>2</sup><sub>ncv</sub>=0.936). The melanogenesis inhibitory activities and hydrolytic reactivity of (A) were slightly higher than that of (B) (A>B) and the activities depends upon the R<sub>1</sub>-substituents (R<sub>1</sub>>R<sub>2</sub>). It has been found using frontier molecular orbital (FMO) theory that the hydrolysis reactions of (A) and (B) proceeded to an orbital-controlled reactions, while the nucleophillc addition-elimination reactions (Ad<sub>N-E</sub>) between LUMO energy of (A) and (B) and HOMO energy of water molecule are occurred.
핵산 모델로서 Phosphate Diester 들의 가수분해 반응
성낙도 ( Nack Do Sung ) 한국응용생명화학회 1994 Applied Biological Chemistry (Appl Biol Chem) Vol.37 No.6
Rate of hydrolysis ethylene phosphate, dimethylphosphate and hydroxyethylmethylphosphate in neutral water have been measured. Hydrolysis of ethylene phosphate proceeds with P-0 bond cleavage (k_(obs)=3×10^(-7)s^(-1) at 100℃, △H^*=24 ㎉, △S^*=25.5 eu). In constrast, hydrolysis of dimethylphosphate proceeds with C-O bond cleavage (k_(obs)=3×10^(-11)s^(-1) at 150℃). The rate constant for P-O bond cleavage of dimethylphosphate is estimated at 1×10^(-11)s^(-1) at 150℃ (△H^*=36 ㎉, △S^*=25.5 eu). A phosphodiesterase catalyzed hydrolysis of dimethylphosphate is 10^(17) times faster than the simple water rate. The observed rate of hydrolysis of hydroxyethylmethylphosphate is comparable to that of dimethylphosphate indicating C-O bond cleavage (k_(obs)=6×10^(-7)s^(-1) at 150℃).
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.
새로운 N-치환 benzotriazol-1-yl 유도체의 항균활성에 미치는 치환기 효과
성낙도,유성재,성민규,김대황 ( Nack Do Sung,Seong Jae Yu,Min Gyu Sung,Dae Whang Kim ) 한국응용생명화학회 1997 Applied Biological Chemistry (Appl Biol Chem) Vol.40 No.1
Series of new chiral N-substituted benzotriazol-1-yl derivatives were synthesized and their fungicidal activities in vitro against gray mold(Botrytis cinerea), black spot(Alternaria kikuchiana) and phytophthora blight(Phytophthora capsici) were measured by the agar medium dilution method. The substituents effects between the fungicidal activities (obs. pI_(50)) and a various physicochemical parameters of phenoxy or thiophenoxy group(X) & alkyl or phenyl group(Y) were analyzed by the multiple regression technique. From the analyzed substituent effects, the structure-activity relationship(SAR) equations shows that the antifungal activities depend on the parameters for the optimal molecular hydrophobicity((∑logP)_(opt.)), Van der Waals (∑Vw$gt;0) volume(Å^(-3)) and inductive constant with electron withdrawing group(σ_IY$gt;0). The activity in affected by the inductive effect (σ_IY$gt;σ_RX) of Y-group rather than the X-group. The phenoxy substituents, 1, showed higher antifungal activity than the thiophenoxy substituents, 2. For 1, polar substituent constant(σ^*) was an important factor in determining the activity. And the tribromomethyl substituent, 1g showed the highest activity against the three fungi.