3D-QSAR based optimization of insect neuropeptide allatostatin analogs |
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Authors: | Meizi Wang Xinlu Li Mengting Chen Xiaoqing Wu Yiduo Mi Zhenpeng Kai Xinling Yang |
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Institution: | 1. Department of Applied Chemistry, College of Science, China Agricultural University, Beijing 100193, China;2. School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai 201418, China |
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Abstract: | Allatostatins (AST) are neuropeptides originally described as inhibitors of juvenile hormone (JH) synthesis in insects. Consequently, they have been considered as potential lead compounds for the discovery of new insect growth regulators (IGRs). In the present work, receptor-based three-dimensional quantitative structure-activity relationship (3D-QSAR) was studied with 48 AST analogs, and a general approach for novel potent bioactive AST analogs is proposed. Hence, six novel AST analogs were designed and synthesized. Bioassays indicated that the majority novel analogs exhibited potent JH inhibitory activity, especially analog A6 (IC50: 3.79?nmol/L), which can be used as lead compound to develop new IGRs. |
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Keywords: | Neuropeptides Allatostatins analogs 3D-QSAR Optimization IGRs |
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