...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Identification of potential modulator ofAnopheles gambiaeodorant binding protein 1 by hierarchical virtual screening and molecular dynamics
【24h】

Identification of potential modulator ofAnopheles gambiaeodorant binding protein 1 by hierarchical virtual screening and molecular dynamics

机译：Identification of potential modulator ofAnopheles gambiaeodorant binding protein 1 by hierarchical virtual screening and molecular dynamics

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

Malaria is a protozoan infection transmitted by the bite of the infected female mosquito belonging to the genusAnopheles spp., which causes more than 445 million annual deaths worldwide. Available drugs have serious adverse effects (e.g.blurred vision, hypotension and headache) and species-dependent efficacy. An alternative to overcome these problems involve the use of molecules with affinity to theAnopheles gambiaemosquito odor receptors, minimizing the reinfection process as well as reducing the problems related to pharmacological therapy. The vector control can interrupt the epidemiological cycle and, therefore, control the malaria incidence. In the olfactory pathway, odorant binding protein 1 acts on the first level of odor recognition on malarial vector and thus can be used to modulate mosquito behavior and development of new attracts or repellents. Thus, this study applied ligand-based (2D-chemical similarity) and structure-based (docking and molecular dynamics) computational approaches to prioritize potential olfactory modulators on natural products catalogs at ZINC(15)database (n = 98,379). Hierarchical virtual screening prioritized a potential olfactory modulator (Z8217) againstAnopheles gambiaeodorant binding protein 1 (AgOBP1). Next, it was submitted to molecular dynamics routine to identify structural requirements and the interactions profile required for binding-site affinity. This promising natural compound can interact like experimental ligand and will be used in repellency assay to confirm its sensorial behavior. Communicated by Ramaswamy H. Sarma

著录项

获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号