论文标题
钙牛根蛋白牛奶中的钙牛蛋白钙质素是通过分子对接研究的有效的covid 19 corona病毒感染的抑制剂
Calotropin from milk of Calotropis gigantean a potent inhibitor of COVID 19 corona virus infection by Molecular docking studies
论文作者
论文摘要
SARS-COV-2（COVID-19）是Corona病毒家族的一种阳性单链RNA病毒，目前由于目前缺乏药物而在全球范围内传播其触角。与咳嗽，发烧和呼吸窘迫有关，该疾病在全球范围内导致15％以上的死亡率。由于其在病毒复制中的重要作用，MPRO/3CLPRO最近被认为是药物设计的合适靶标。当前的研究集中于钙洛蛋白的抑制活性，钙洛蛋白（来自钙曲霉牛奶的成分）对SARS-COV-2的MPRO蛋白质的抑制作用。到目前为止，尚未对这种化合物对Covid-19蛋白的MPRO进行硅内分析。在本研究中，使用PatchDock工具进行了分子对接研究。蛋白质相互作用工具用于蛋白质相互作用。计算出的参数（例如对接评分）表明钙罗蛋白酶与MPRO蛋白的有效结合。相互作用的结果表明，mpro/ calotropin络合物形成疏水相互作用。因此，钙罗蛋白酶可能代表潜在的草药治疗，以充当Covid-19-MPRO抑制剂。但是，需要进一步的研究来研究其潜在的药用使用。
SARS-CoV-2 (COVID-19), a positive single stranded RNA virus, member of corona virus family, is spreading its tentacles across the world due to lack of drugs at present. Being associated with cough, fever, and respiratory distress, this disease caused more than 15 % mortality worldwide. Due to its vital role in virus replication, Mpro/3CLpro has recently been regarded as a suitable target for drug design. The current study focused on the inhibitory activity of Calotropin, a component from milk of Calotropis gigantean, against Mpro protein from SARS-CoV-2. Till date there is no work is undertaken on in-silico analysis of this compound against Mpro of COVID-19 protein. In the present study, molecular docking studies were conducted by using Patchdock tool. Protein Interactions tool was used for protein interactions. The calculated parameters such as docking score indicated effective binding of Calotropin to Mpro protein. Interactions results indicated that, Mpro/ Calotropin complexes forms hydrophobic interactions. Therefore, Calotropin may represent potential herbal treatment to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.
