PDF(Pubmed)
Abstract：
Green algae (Caulerpa racemosa) are known to contain bioactive compounds which are hypothesized to have antiviral activities against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of coronavirus disease 2019 (COVID-19) pandemic. The aim of this study was to analyze the anti-SARS-CoV-2 potential of compounds extracted from the green alga Caulerpa racemosa using in silico analysis. The extract was obtained through maceration with 96% ethanol and the compounds present in the extract were identified through gas chromatography-mass spectroscopy (GC-MS). The binding affinities were analyzed in silico using the PyRx application and visualized in the PyMOL software. GC-MS analysis of Caulerpa racemosa extract showed 92 spectral peaks, each of which was assigned to a bioactive compound. Of the six compounds with a strong binding affinity, n-[1-(1-adamantan-1-yl-propyl)-2,5-dioxo-4-trifluoromethyl-imidazo lidin-4-yl] 4-methoxy-benzamide had the lowest score (-8.1 kcal/mol) against the SARS-CoV-2 3C-like protease binding site, similar with that of remdesivir. The molecular dynamics calculations demonstrated that root means square deviation values of the selected inhibitors remained stable throughout a 15-nanosecond simulation. In conclusion, the in silico analysis suggests that Caulerpa racemosa extract is a potential antiviral candidate against SARS-CoV-2.
摘要：
绿藻（Caulerparacemosa）已知含有生物活性化合物，据推测具有抗严重急性呼吸综合征冠状病毒2（SARS-CoV-2）的抗病毒活性，2019年冠状病毒病（COVID-19）大流行的病原体。这项研究的目的是分析从绿藻Caulerpa消旋中提取的化合物的抗SARS-CoV-2潜力。通过用96%乙醇浸渍获得提取物,并且通过气相色谱-质谱(GC-MS)鉴定提取物中存在的化合物。使用PyRx应用程序在计算机上分析结合亲和力并在PyMOL软件中可视化。花椒提取物的GC-MS分析显示92个光谱峰,每一种都被分配给一种生物活性化合物.在具有强结合亲和力的六种化合物中，n-[1-（1-金刚烷-1-基-丙基）-2,5-二氧代-4-三氟甲基-咪唑啉-4-基]4-甲氧基-苯甲酰胺对SARS-CoV-23C样蛋白酶结合位点的得分最低（-8.1kcal/mol），和Remdesivir相似.分子动力学计算表明，在15纳秒的模拟中，所选抑制剂的均方根偏差值保持稳定。总之,计算机模拟分析表明，海参提取物是抗SARS-CoV-2的潜在抗病毒候选物。
