抑制烟粉虱脱皮激素受体的植物化学物质的硅基鉴定

Dushyant Gahalyan , Anil Panwar , Ravikant Verma , Varruchi Sharma , Heera Ram , Surender Yadav , Anil Sharma
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引用次数: 0

摘要

在当今的农业中,农民面临着许多虫害问题,主要是白蝇(烟粉虱)及其防治剂,即灭虫威、马拉硫磷、对硫磷等合成杀虫剂。这些杀虫剂对人体有许多副作用(干扰离子通道、信号通路、基因表达等),对环境也有许多副作用(影响鸟类、水生生物、土壤等)。在这种情况下,使用植物基杀虫剂/生物杀虫剂对于减少合成杀虫剂的使用和保护环境和人类免受合成杀虫剂造成的有害副作用就变得非常重要。在这项研究中,我们从不同的植物中选择了93种已知具有杀虫活性的植物化学物质。这些植物化学物质在Autodock 5.4软件的帮助下与烟粉虱(BtECR, PDB ID: 1Z5X)的蜕皮激素受体(蜕皮和变态控制激素)对接。根据结合亲和力(-13.61,- 13.28,- 13.26,- 12.29,- 12.24)选择前5位化合物(Uscharin, Meliantriol, Campesterol, Daturaolone和Epoxyazadiradione)。这些植物化学物质对烟粉虱蜕皮激素受体有抑制作用。这些发现得到了运行分子动力学模拟的进一步支持,每次模拟时间为20 ns。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
In-silico identification of phytochemicals as potential agents to inhibit the ecdysone receptor of Bemisia tabaci: A silver leaf white fly
Nowadays, in agriculture, farmers face many problems from the insects/pests, mainly from whiteflies (Bemisia tabaci) and their controlling agents, i.e. Aldicarb, Malathion, Parathion and other synthetic insecticides/pesticides. These insecticides have many side effects on humans (disturb ion channels, signalling pathways, gene expression, etc.) and also on the environment (affect birds, aquatic organisms, soil, etc.). In that case, the use of plant based insecticides/bio pesticides becomes very important to reduce the use of synthetic insecticides and to protect the environment and humans from harmful side effects caused by synthetic insecticides. In this study, we chose 93 phytochemicals from different plants known to have insecticidal activity. These phytochemicals docked with the ecdysone receptor (molting and metamorphosis controlling hormone) of Bemisia tabaci (BtECR, PDB ID: 1Z5X) with the help of Autodock 5.4 software. The top 5 compounds (Uscharin, Meliantriol, Campesterol, Daturaolone and Epoxyazadiradione), were selected on the basis of their binding affinity (-13.61, −13.28, −13.26, −12.29, and −12.24) respectively. These phytochemicals showed inhibitory action against the ecdysone receptor of Bemisia tabaci. The findings were further supported by Running Molecular Dynamic simulations over a time of 20 ns each.
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