• 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 >Investigation on penetration of saffron components through lipid bilayer bound to spike protein of SARS-CoV-2 using steered molecular dynamics simulation
【2h】

Investigation on penetration of saffron components through lipid bilayer bound to spike protein of SARS-CoV-2 using steered molecular dynamics simulation

机译：使用转向分子动力学模拟对SARS-COV-2穗蛋白的脂质双层溅射脂双层渗透性的研究

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

A coronavirus identified as COVID-19 is the reason for an infection outbreak which is started in December 2019. NO completely effective drugs and treatments are not recognized for this virus. Recently, saffron and its compounds were used to treat different viral diseases. Saffron extract and its major ingredients have shown antiviral effects. In this study, the steered molecular dynamics simulation was used for investigating the effect of four main components of saffron that include: crocin, crocetin, safranal, and picrocrocin as candidate for drug molecules, on COVID-19. The binding energies between drug molecules and spike protein and the main protease of the virus were evaluated. The obtained results based on Lennard-Jones and electrostatic potentials demonstrated that crocetin has a high affinity towards spike protein and also the main protease of the virus. Also, the quantum mechanics calculations elucidated that the crocetin could overcome energy barrier of lipid bilayer with strong dipole moment and polarizability. The pharmacokinetic and ADMET properties proved that crocetin could be a suitable drug candidate. So, crocetin could be a promising drug for treatment of COVID-19.
机译：鉴定为Covid-19的冠状病毒是2019年12月开始的感染爆发的原因。该病毒没有识别出完全有效的药物和治疗。最近，番红花及其化合物用于治疗不同的病毒疾病。藏红花提取物及其主要成分显示出抗病毒效应。在这项研究中，转向的分子动力学模拟用于研究藏红花四个主要成分的影响，其中包括：Crocin，Crocetin，Safranal和PicroCrocl作为药物分子的候选物，Covid-19。评估药物分子和穗蛋白质之间的结合能和病毒的主要蛋白酶。基于Lennard-jones和静电电位的所得结果表明，鳄鱼对穗蛋白具有高亲和力，以及病毒的主要蛋白酶。而且，量子力学计算阐明了鳄鱼可以克服具有强偶极矩和极化性的脂质双层的能量屏障。药代动力学和呼吸性特性证明鳄鱼可以是合适的药物候选者。因此，Crocetin可能是用于治疗Covid-19的有希望的药物。

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