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새로운 抗菌劑로서 1-(phenoxymethyl)benzotriazole 誘導體의 合成과 定量的 構造活性關係(QSAR) 分析
成洛道,林治煥,崔宇永,高東成,權奇星 충남대학교부설 생명공학연구소 1992 생물공학연구지 Vol.2 No.-
14종의 새로 합성된 1-(phenoxymethyl)benzotriazole(Ⅰ)(Y=0)과 1-(thiophenoxymethyl)benzotriazole (Ⅱ)(Y=S) 및 1-(azidomethy) benzotriazole(Ⅲ) 유도체의 구조와 in vitro에서 Pyricularia oryzae, Fusarium oxysporum f. sp. sesami, Valsa ceratosperma 및 Botrytis cinerea에 대한 균사 생장을 50% 저해하는 활성(pI_50)사이의 구조-항균활성 상관관계들을 QSAR방법으로 연구하였다. (Ⅰ)의 항균활성은 (Ⅱ)와 (Ⅲ)보다 우세하였으며 phenoxy group(Ⅰ)의 치환기 효과는 수소 결합성 (HB)과 포물선 관계의 electronic effect(σ), steric effect(B_1) 그리고 hydrophobic effect(π)로 설명된다. P. oryzae와 F. axysporum f. sp. sesami의 항균 활성에 대한 치환기의 적정값은 B_1=1.40A, (H)와 σ=0.07∼0.15, (H)이고 V. ceratosperma와 B. cinerea에 대하여는 각각 σ=0.23∼0.28, (C1)과 π=0.70, (C1)이었으며 가장 효과적인 화합물인 (Ia)와 (Id)의 구조-활성관계가 검토되었다 (1990년 5월 11일 접수, 1990년 9월 20일 수리). The structure-antifungal activity correlations between the structure of fourteen new 1-(phenoxymethyl)benzotriazoles (Ⅰ) (Y=0), 1-(thiophenoxymethyl)benzotriazoles (Ⅱ) (Y=S) and 1-(azidomethy)benzotriazole (Ⅲ) derivatives were synthesized, and their activity, fifty percent inhibition of mycelial growth(pI_50), in vitro against Pyricularia oryzae, Fusarium oxysporum f. sp sesami, Valsa ceratosperma and Botrytis cinerea were investigated using a generalized QSAR method. The activity of (Ⅰ) was superior to those of (Ⅱ) and (Ⅲ). The effect of the substituents (Ⅹ) on the phenoxy group (Ⅰ) was rationalized by a parabolic function of electronic (σ), steric (B_1) and hydrophobic parameter(π), and hydrogen bonding (HB). Where the optimal values of substituent on the fungicidal activity againt P. oryzae and F. axysporum f. sp. sesami are B_1=1.40A ; (H) and σ=0.07∼0.15;(H), and those of substituent on the fungicidal activity against V. ceratosperma and B. cinerea are σ=0.23∼0.28; (Cl), π=0.70; (C1), respectively. The most effective compound (Ⅰa) and (Ⅰd) were examined in this study.
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.
N - [1 -(benzotriazol - 1- yl) aryl] arylamin 유도체의 항균성과 정량적 구조활성 관계(QSAR)
최우영,성낙도,김경훈,김홍기 한국농화학회 1992 Applied Biological Chemistry (Appl Biol Chem) Vol.35 No.1
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(π), electronic(Σσ) and molar refractivity(ΣM_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.
배추좀나방(Plutella Xylostella Linnaeus)에 대한 새로운 살충활성 분자의 설계
조윤기,최우영,성낙도 충남대학교 농업과학연구소 2007 농업과학연구 Vol.34 No.2
The new insecticidal active molecules from the based on the holographic quantitative structure-activity relationships (HQSAR) between a series of 1-(R₁)-2-(n-octyl)-3-(R₂), 3-(R₃)-pseudothiourea derivatives and their insecticidal activities against Diamond-back moth (Plutella Xylostella Linnaeus) were designed and discussed quantitatively. The most active molecule from the based graphical analyses of atomic contribution maps with the optimized HQSAR C-1 model (q²=0.764 & r²_(ncv)=0.942) was 1-(n-butyl)-2-(t-butyl)-3,3-diisopropylpseudothiourea (P1: pI_(50)=5.30, IC_(50)=1.397 ppm). Therefore, it is suggested that the new designed molecule would increased the activity as much as 23.5 times as compared to X=n-octyl substituent 17(pI_(50)=4.00, IC_(50)=32.86 ppm) which was the highest active molecule in training set compounds.
새로운 항균제로서 1 -(phenoxymethyl) benzotriazole 유도체의 합성과 정량적 구조활성관계(QSAR) 분석
권기성,최우영,성낙도,임치환,고동성 한국농화학회 1990 Applied Biological Chemistry (Appl Biol Chem) Vol.33 No.3
The structure-antifungal activity correlations between the structure of fourteen new 1-(phenoxymethyl)benzotriazoles (I) (Y=0), 1-(thiophenoxyrnethyl)benzotriazoles (II) (Y=S) and 1-(azidomethyl)benzotriazole (Ⅲ) derivatives were synthesized, and their activity, fifty percent inhibition of mycelial growth(pI_(50)), in vitro against Pyricularia oryzae, Fusarium axysporum f. sp swami, Valsa ceratosperma and Botrytis cinerea were investigated using a generalized QSAR method. The activity of (I) was superior to those of (II) and (Ⅲ). The effect of the substituents (X) on the phenoxy group (I) was rationalized by a parabolic function of electronic (σ), steric (B₁) and hydrophobic parameter(π), and hydrogen bonding (HB). Where the optimal values of substituent on the fungicidal activity againt P. oryzae and F. axcysporum f. sp. sesami are B₁=1.40A; (H) and σ=0.07∼0.15;(H), and those of substituent on the fungicidal activity against V. ceratosperma and B. dare σ=0.23∼0.28; (Cl), π=0.70; (Cl), respectively. The most effective compound ( I a) and ( I d) were examined in this study.
N - [1 -(benzotriazol - 1- yl) aryl] - aniline 유도체의 항균성과 정량적 구조 - 활성 관계(QSAR)
김경훈,성낙도,김현이,최우영 한국농화학회 1991 Applied Biological Chemistry (Appl Biol Chem) Vol.34 No.2
일련의 새로운 N-[(benzotriazol-1-yl)aryl]-anilille 유도체를 합성하고 한천희석법으로 측정된 벼 멸구균(Pyricularia oryzae), 참깨 시들음병균(Fusarium oxysporum. F. sp. sesami) 및 사과 부란병균(Valsa ceratasperma)에 대한 항균활성(pI_50)과 X(1) 및 Y(2) 치환기 변화에 따른 physicochemical parameters로부터 정량적인 구조-활성 관계(QSAR)를 분석한 바, π>0으로부터 비극성 치환체일수록 fungus cell 속으로 침투가 촉진되거나 receptor 작용점과의 소수성결합 형성에 기여함으로써 4-치환기들의 hydrophobicity (π)가 항균활성을 증가시키는 가장 중요한 요소이었다. 특히, 4-bromo 치환체(Id)가 항균활동이 가장 큰 화합물이었으며, 중성 pH에서 비치환성(4-H)의 반감기는 약 1.5일이었다.