Applied Biological Chemistry

The Korean Society for Applied Biological Chemistry (한국응용생명화학회)
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3D-QSARs Analysis on the Fungicidal Activity with N-phenylbenzenesulfonamide Analogues against Fusarium wilt (Fusarium oxysporum)

N-phenylbenzenesulfonamide 유도체들에 의한 시들음병균(Fusarium oxysporum)의 살균활성에 관한 3D-QSARs 분석

  • Soung, Min-Gyu (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Hwang, Tae-Yeon (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University) ;
  • Kang, Kyu-Young (Division of Applied Life Science, Gyeongsang National University) ;
  • Sung, Nack-Do (Division of Applied Biology and Chemistry, College of Agriculture and Life Science, Chungnam National University)
  • 성민규 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 황태연 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 강규염 (경상대학교 농업생명과학대학 환경생명화학) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2008.03.31
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Abstract

3D-QSARs on the fungicidal activity with N-phenylbenzenesulfonamide and N-phenyl-2-thienylsul-fonamide analogues (1-34) against Fusarium wilt (Fusarium oxysporum) were discussed quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methods, respectively. Generally, the CoMFA models have better predictability and fitness than the CoMSIA models. The fungicidal activities, according to the information of the optimized CoMF A 2 model $(r^2\;_{cv.}=0.523\;&\;r^2\;_{ncv.}=0.956)$, were dependent on the electrostatic field of the N-phenylbenzenesulfonamide analogues. Therefore, from the results of graphical analyses on the contour maps with the optimized CoMFA 2 model, it is expected that the characters of $R_4-substituents$ on the N-phenyl ring as steric and positive charge favor will contribute to the fungicidal activity against Fusarium wilt.

시들음병균(Fusarium oxysporum)의 살균활성에 관한 N-phenylbenzenesulfonamide 유도체들의 3차원적인 정량적 구조-활성관계(3D-QSARs)들을 비교 분자장 분석(CoMFA)과 비교분자 유사성 지수분석(CoMSIA) 방법으로 각각 검토하였다. 전반적으로 CoMFA 모델들이 CoMSIA 모델들 보다 좋은 통계값을 나타내었다. 그리고 최적의 CoMFA 2 모델($r^2\;_{cv.}=0.523$ 및 $r^2\;_{ncv.}=0.956$)의 정보에 따라 살균활성은 주로 정전기장에 의존적이었다. 또한 최적의 CoMFA 2 모델에 의한 등고도 분석결과로부터 N-phenyl 고리상 R4-치환기의 입체성과 양전하를 선호하는 성질이 시들음병균의 살균활성에 기여할 것으로 예상되었다.

Keywords

References

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