Department of Chemistry, A.R.S.D. College, University of Delhi, New Delhi, India.
Drug Discovery & Development Laboratory, Department of Chemistry, University of Delhi, Delhi, India.
J Biomol Struct Dyn. 2021 Apr;39(7):2659-2672. doi: 10.1080/07391102.2020.1752310. Epub 2020 May 4.
The current outbreak of a novel coronavirus, named as SARS-CoV-2 causing COVID-19 occurred in 2019, is in dire need of finding potential therapeutic agents. Recently, ongoing viral epidemic due to coronavirus (SARS-CoV-2) primarily affected mainland China that now threatened to spread to populations in most countries of the world. In spite of this, there is currently no antiviral drug/ vaccine available against coronavirus infection, COVID-19. In the present study, computer-aided drug design-based screening to find out promising inhibitors against the coronavirus (SARS-CoV-2) leads to infection, COVID-19. The lead therapeutic molecule was investigated through docking and molecular dynamics simulations. In this, binding affinity of noscapines(23B)-protease of SARS-CoV-2 complex was evaluated through MD simulations at different temperatures. Our research group has established that noscapine is a chemotherapeutic agent for the treatment of drug resistant cancers; however, noscapine was also being used as anti-malarial, anti-stroke and cough-suppressant. This study suggests for the first time that noscapine exerts its antiviral effects by inhibiting viral protein synthesis.
当前,一种新型冠状病毒(命名为 SARS-CoV-2 引发的 COVID-19)的爆发于 2019 年发生,目前急需寻找潜在的治疗药物。最近,由于冠状病毒(SARS-CoV-2)引起的持续病毒性流行主要影响中国大陆,现在有威胁向世界大多数国家的人群传播。尽管如此,目前针对冠状病毒感染、COVID-19 还没有抗病毒药物/疫苗。在本研究中,基于计算机辅助药物设计的筛选发现了有希望对抗冠状病毒(SARS-CoV-2)感染的抑制剂,COVID-19。通过对接和分子动力学模拟研究了先导治疗分子。在此,通过在不同温度下的 MD 模拟评估了北美黄连碱(23B)-SARS-CoV-2 蛋白酶复合物的结合亲和力。我们的研究小组已经确定北美黄连碱是治疗耐药性癌症的化疗药物;然而,北美黄连碱也被用作抗疟疾、抗中风和止咳药。这项研究首次表明,北美黄连碱通过抑制病毒蛋白合成发挥其抗病毒作用。