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

다국어 초록 (Multilingual Abstract)

QSARs (Quantitiative structure-activity relationships) between a series of new cyclohexanedione derivatives (5-benzofuryl-2-[1-(alkoxyimino)-alkyl]-3-hydroxycyclohex-2-en-l-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 R₁ and R₃ group. And also, the R₃=ethyl group, according to tbe information of the optimized HQSAR Ⅳ model, was more contribute to the herbicidal activities against Rice plant, while the 5-(cyclobex-3-enyl)-2,3-dihydrobenzofuran ring part was not contribute to the herbicidal activities against two plants.

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