未经证实:缺乏对新型冠状病毒疾病的治疗导致寻找能够抑制病毒复制的特定抗病毒药物。植物界已被证明是具有抗病毒潜力的新分子的重要来源。
UNASSIGNED:本研究旨在利用各种计算工具来鉴定最有资格的候选药物,这些候选药物具有通过抑制主要蛋白酶(Mpro)酶来阻止SARS-COV-2病毒复制的能力。
未经证实:我们选择了提取物对先前发现的冠状病毒具有抑制潜力的植物。调查了它们的植物成分,并制备了100个分子的文库。然后,计算工具,如分子对接,利用ADMET和分子动力学模拟来筛选化合物并评估它们对Mpro酶的影响。
未经鉴定:所有的植物成分都显示出对Mpro酶的良好结合亲和力。其中月桂碱具有最高的结合亲和力,即-294.1533kcal/mol。在ADMET分析中,模拟了1.2ns的最佳三种配体,然后将其中的稳定配体进一步模拟20ns。结果表明,在月桂碱w.r.t.蛋白质残基中未观察到构象变化,较低的RMSD值表明月桂碱-蛋白质复合物稳定20ns。
未经批准:劳罗利辛,黑斑草根的活性成分,被发现具有良好的ADMET谱并且具有停止酶活性的能力。因此,这使得月桂碱成为治疗COVID-19的良好候选药物。
UNASSIGNED: Lack of treatment of novel Coronavirus disease led to the search of specific antivirals that are capable to inhibit the replication of the virus. The plant kingdom has demonstrated to be an important source of new molecules with antiviral potential.
UNASSIGNED: The present study aims to utilize various computational tools to identify the most eligible drug candidate that have capabilities to halt the replication of SARS-COV-2 virus by inhibiting Main protease (Mpro) enzyme.
UNASSIGNED: We have selected plants whose extracts have inhibitory potential against previously discovered coronaviruses. Their phytoconstituents were surveyed and a library of 100 molecules was prepared. Then, computational tools such as molecular docking, ADMET and molecular dynamic simulations were utilized to screen the compounds and evaluate them against Mpro enzyme.
UNASSIGNED: All the phytoconstituents showed good binding affinities towards Mpro enzyme. Among them laurolitsine possesses the highest binding affinity i.e. -294.1533 kcal/mol. On ADMET analysis of best three ligands were simulated for 1.2 ns, then the stable ligand among them was further simulated for 20 ns. Results revealed that no conformational changes were observed in the laurolitsine w.r.t. protein residues and low RMSD value suggested that the Laurolitsine-protein complex was stable for 20 ns.
UNASSIGNED: Laurolitsine, an active constituent of roots of Lindera aggregata, was found to be having good ADMET profile and have capabilities to halt the activity of the enzyme. Therefore, this makes laurolitsine a good drug candidate for the treatment of COVID-19.