• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国卫生研究院文献>Heliyon >Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV
【2h】

Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV

机译：研究Noscapine合成和针对CHIKV nsP3蛋白酶的立体异构体潜力的计算方法

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Chikungunya fever is a major public health issue in India affecting millions of people and occurs due to Chikungunya. Chikungunya virus (CHIKV) is a single stranded RNA virus from the family of Togaviridae and genus alpha virus. It contain three structural proteins: glycosylated E1 and E2, embedded in the viral envelope, and a non-glycosylated nucleocapsid protein. Till date, researchers are working on inhibition of CHIKV but till now no cheap and effective medicine is available in the market. Therefore, the authors of this work thought of isoquinoline based noscapine to inhibit the nsP3 protease of CHIKV. The aim of the work is to understand the mechanism for the synthesis of noscapine theoretically using DFT. Further study the potential of all four isomers of noscapines {(13 (S,R), 14 (R,R), 15 (R,S) and 16 (S,S)} against nsP3 protease of CHIKV with the help of docking and MD simulation. The integrated e-pharmacophore binding affinity based virtual screening, docking and molecular dynamics simulation recognized four hits isomers as inhibition nsP3 protease of CHIKV. The docking energies of all the isomers of noscapine (13–16) with nsP3 protease CHIKV was found out to be more negative than baicalin (−8.06 kcal/mol) on selected sites. Amongst the isomers of noscapine, CMPD possessed best binding affinity with four hydrogen bonding interactions. Further, ADME properties and blood-brain barrier permeability properties have been calculated. DFT studies of all the isomers of noscapine was investigated.
机译：基孔肯雅热是印度的主要公共卫生问题，影响数百万人，是基孔肯雅热引起的。基孔肯雅病毒（CHIKV）是来自Togaviridae家族和alpha属的单链RNA病毒。它包含三种结构蛋白：嵌入病毒膜的糖基化E1和E2，以及非糖基化核衣壳蛋白。直到现在，研究人员仍在研究抑制CHIKV的方法，但是到目前为止，市场上还没有便宜有效的药物。因此，这项工作的作者认为基于异喹啉的Noscapine可以抑制CHIKV的nsP3蛋白酶。该工作的目的是从理论上理解使用DFT合成Noscapine的机理。借助于对接，进一步研究了Noscapines的所有四个异构体{（13（S，R），14（R，R），15（R，S）和16（S，S）}）对CHIKV的nsP3蛋白酶的潜力基于电子药效基团结合亲和力的虚拟筛选，对接和分子动力学模拟，将四种命中的异构体识别为CHIKV的nsP3蛋白酶抑制物，Noscapine（13-16）的所有异构体与nsP3蛋白酶CHIKV的对接能为在某些部位发现比黄ical苷（-8.06 kcal / mol）更为阴性，在Noscapine的异构体中，CMPD具有四个氢键相互作用的最佳结合亲和力，并且还计算了ADME性质和血脑屏障通透性对Noscapine的所有异构体进行了DFT研究。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

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