论文标题
从桉树精油的詹森酮的分子对接研究，作为Covid 19电晕病毒感染的潜在抑制剂
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection
论文作者
论文摘要
Covid-19，Corona病毒家族的一名成员由于目前缺乏药物而在全球范围内传播触角。然而，由于其在冠状病毒繁殖所需的多蛋白加工中的重要作用，主要的病毒蛋白酶（MPRO/3CLPRO）最近被认为是针对SARS感染的药物设计的合适靶标。硅胶研究中的目前旨在评估通过对接研究Jensenone（Eucalyptus Oil中的精油成分）对MPRO的影响。在本研究中，使用1台码头和瑞士码头工具进行了分子对接研究。通过蛋白质相互作用计算器计算蛋白质相互作用模式。计算的参数，例如结合能和结合位点相似性，表明Jensenone与Covid-19蛋白酶的有效结合。主动位点预测进一步验证了活性位点残基在配体结合中的作用。 PIC结果表明，MPRO/ JENSENONE复合物形成疏水相互作用，氢键相互作用和强烈的离子相互作用。因此，Jensenone可能代表充当CoVID-19-MPRO抑制剂的潜在治疗潜力。但是，需要进一步的研究来研究其潜在的药用使用。
COVID-19, a member of corona virus family is spreading its tentacles across the world due to lack of drugs at present. However, the main viral proteinase (Mpro/3CLpro) has recently been regarded as a suitable target for drug design against SARS infection due to its vital role in polyproteins processing necessary for coronavirus reproduction. The present in silico study was designed to evaluate the effect of Jensenone, a essential oil component from eucalyptus oil, on Mpro by docking study. In the present study, molecular docking studies were conducted by using 1-click dock and swiss dock tools. Protein interaction mode was calculated by Protein Interactions Calculator.The calculated parameters such as binding energy, and binding site similarity indicated effective binding of Jensenone to COVID-19 proteinase. Active site prediction further validated the role of active site residues in ligand binding. PIC results indicated that, Mpro/ Jensenone complexes forms hydrophobic interactions, hydrogen bond interactions and strong ionic interactions. Therefore, Jensenone may represent potential treatment potential to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.
