3D-QSAR Analysis on the Photosystem II Inhibition Activity of 6-Bromobenzo[4,5]imidazo[$1,2{\alpha}$]pyridin-8,9-dione Analogues

6-Bromobenzo[4,5]imidazo[$1,2{\alpha}$pyridin-8,9-dione 유도체들의 Photosystem II 저해활성에 관한 3D-QSAR 분석

  • Kim, Se-Gon (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Cho, Yun-Gi (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Hwang, Tae-Yeon (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University) ;
  • Sung, Nack-Do (Division of Applied Biology & Chemistry, College of Agriculture and Life Sciences, Chungnam National University)
  • 김세곤 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 조윤기 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 황태연 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2008.03.31

Abstract

3D-QSAR on the inhibitory activities of 6-bromobenzo-[4,5]imidazo[$1,2{\alpha}$]-pyridin-8,9-diones analogues as substrate molecule were studied quantitatively using CoMFA and CoMSIA methods. The statistical values of CoMFA model was better predictability and fitness than CoMSIA model. The inhibitory activities according to the optimized CoMFA 2 model were dependent on the steric field (90.4%). From the CoMFA contour maps, it is found that the branched side chain as R-group will be directly attached to the carbon atom (ipso carbon) of substituent, the inhibitory activities had expected to increase. The positive charge favor groups were placed in the position between imidazol ring and pyridine ring, the inhibitory activities would increase. And if the groups of liner type will be substituted, hydrophilic favor group would raise inhibitory activities.

Keywords

6-Bromobenzo[4,5]imidazo[$1,2{\alpha}$;]pyridin-8,9-diones;CoMFA;CoMSIA;3D-QSAR;photosystem II inhibitory activity

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