您好，欢迎访问中国农业科学院 机构知识库！

全部

  • 全部
  • 标题
  • 学者
  • 机构
  • 关键词

Virtual screening, synthesis, and bioactivity evaluation for the discovery of beta-N-acetyl-D-hexosaminidase inhibitors

文献类型： 外文期刊

作者： Dong, Yawen 1 ; Hu, Song 1 ; Zhao, Xiao 1 ; He, Qi 1 ; Yang, Qing 2 ; Zhang, Li 1 ;

作者机构： 1.China Agr Univ, Coll Sci, Dept Appl Chem, 2 West Yuanmingyuan Rd, Beijing 100193, Peoples R China

2.Chinese Acad Agr Sci, Inst Plant Protect, State Key Lab Biol Plant Dis & Insect Pests, Beijing, Peoples R China

3.Chinese Acad Agr Sci, Shenzhen Agr Genome Res Inst, Beijing, Peoples R China

关键词： virtual screening; beta-N-acetyl-d-hexosaminidase; organic synthesis; bioactivity assay; beta-N-acetyl-d-hexosaminidase inhibitor

期刊名称：PEST MANAGEMENT SCIENCE （ 影响因子：4.845； 五年影响因子：4.674 ）

ISSN： 1526-498X

年卷期： 2020 年 76 卷 9 期

页码：

收录情况： SCI

摘要： BACKGROUND Molting is an essential insect developmental process, in which a variety of enzymes are involved. The inhibition of these enzymes effect normal insect growth and development and may even cause death. OfHex1, one of the beta-N-acetyl-D-hexosaminidases, is a key enzyme involved in the molting process of the Asian corn borer (Ostrinia furnacalis), and is deemed a potential insecticidal target. RESULTS Based on the crystal structure of OfHex1, virtual screening was carried out to obtain a novel class of OfHex1 inhibitors, of which, 28 compounds were subjected to bioactivity evaluation. The compound 3, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)benzamide, showed good inhibition against OfHex1 with a K-i value of 11.2 mu M. Structure optimization and molecular docking were applied for the structure-activity relationship analysis. The results also showed that the cyano group of this compound was essential for the maintenance of its inhibitory activity against OfHex1. Additionally, the interaction between this compound and Trp490, Glu328, Tyr475 and Trp524 were important for inhibitory activity. CONCLUSION The advantages of the derivatives of 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, which have simple chemical structures and are easily synthesized, suggests them to be developed further as potential OfHex1 inhibitors for pest control. (c) 2020 Society of Chemical Industry

  • 相关文献
作者其他论文 更多>>
置顶
购物车
反馈

© 京ICP备09089781号-29 主办单位：中国农业科学院

学术资源： 中国农业科学院 农业专业知识服务系统 农科联盟资源共建共享平台 中国农业科技文献与信息服务平台 中国农业期刊集成服务平台