2D-QSAR and HQSAR Analysis on the Herbicidal Activity of New Cyclohexanedione Derivatives

새로운 Cyclohexanedione계 유도체의 제초활성에 관한 2D-QSAR 및 HQSAR 분석

  • Kim, Yong-Chul (Division of Bayer Cror Science Ltd.) ;
  • 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`)
  • 김용철 ((주)바이엘 크롭사이언스) ;
  • 황태연 (충남대학교 농업생명과학대학 응용생물화학부) ;
  • 성낙도 (충남대학교 농업생명과학대학 응용생물화학부)
  • Published : 2008.03.31

Abstract

QSARs (Quantitative structure-activity relationships) between a series of new cyclohexanedione derivatives (5-benzofuryl-2-[1-(alkoxyimino)-alkyl]-3-hydroxycyclohex-2-en-1-ones) and their herbicidal activity against Rice plant (Oryza sativa L.) and Barnyard grass (Echinochloa crus-galli.) were discussed quantitatively using 2D-QSAR and holographic (H) QSAR methods. Generally, the HQSAR models have better predictability and fitness than the 2D-QSAR models. The herbicidal activities against Barnyard grass with 2D-QSAR II model were dependent upon Balaban indice (BI) of molecule and hydrophobicity of $R_1$ and $R_3$ group. And also, the $R_3=ethyl$ group, according to the information of the optimized HQSAR IV model, was more contribute to the herbicidal activities against Rice plant, while the 5-(cyclohex-3-enyl)-2,3-dihydrobenzofuran ring part was not contribute to the herbicidal activities against two plants.

Keywords

2D-QSAR;HQSAR;Cyclohexanediones;5-benzofuryl-2-[1-(alkoxyimino)alkyl]-3-hydroxycyclohex-2-en-1-ones;Herbicidal activity;Rice Plant;Barnyard grass

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