THE REPELLENT ACTIVITY AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP OF TERPENOIDS SYNTHESIZED FROM TURPENTINE OIL AGAINST BLATTELLA GERMANICA
10.3969/j.issn.1005-0507.2013.03.006
- VernacularTitle:松节油基萜类化合物对德国小蠊驱避活性及定量构效关系研究
- Author:
Zhao-Jiu HAN
1
;
Bing-Jun LI
;
Zhi-Kuan JIANG
;
Sheng-Liang LIAO
;
Zong-De WANG
;
Wei-Long TAN
;
Nian-Hong LU
;
Wei-Qing ZHENG
;
Jian ZHENG
;
De-Sheng JIA
Author Information
1. 南京军区军事医学研究所
- Keywords:
Blattella germanica;
Terpenoid;
Repellent activity;
Quantitative structure-activity relationship
- From:
Acta Parasitologica et Medica Entomologica Sinica
2013;(3):170-177
- CountryChina
- Language:Chinese
-
Abstract:
The repellent activity of α-pinene, β-pinene, and twenty four terpenoids derived from α-pinene or β-pinene against Germen cockroaches, Blattella germanica, were tested with dipped filter paper.Twenty of the tested compounds showed positive repellent activity at the concentration of 20 mg/mL.Menthol held the most powerful activity with the repellent rate of 68.9%, demonstrating its promising prospect in cockroach control.Three-dimensional structure of twenty-six terpenoid compounds were built and optimized by GAUSSIAN software.Descriptors for those structures were calculated from AMPAC and CODESSA software.Descriptors screening and the quantitative structure-activity relationship ( QSAR) building were carried out by applying heuristic approach in CODESSA software.The optimal model with correlation coefficient R2 of 0.7923 was obtained.The model, i.e.Repellent rate (%) Y=269.13+15.36X1 -77.16X2 +0.83X3+1.38X4 +0.83X5 +2.58X6, shows that six principal activity-affecting parameters X1, X2, X3, X4, X5 and X6 were Max atomic state energy for a H atom, FPSA-3 Fractional PPSA (PPSA-3/TMSA), Tot hybridization comp.of the molecular dipole, Max atomic state energy for a C atom, ESP-FNSA-2 Fractional PNSA ( PNSA-2/TMSA) and Image of the Onsager-Kirkwood solvation energy respectively.
