桉树精油Jensenone抗新冠病毒潜在抑制剂的分子对接研究

A. Sharma, Inderjeet Kaur
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引用次数: 52

摘要

新冠病毒是冠状病毒家族的一员,目前由于缺乏药物,其触角正在全球蔓延。然而,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点,因为它在冠状病毒繁殖所需的多蛋白加工中起着重要作用。本研究旨在通过对接研究,评价桉树精油成分Jensenone对Mpro的影响。本研究采用一键对接和瑞士对接工具进行分子对接研究。通过蛋白质相互作用计算器计算蛋白质相互作用模式。计算出的结合能、结合位点相似度等参数表明Jensenone与COVID-19蛋白酶有效结合。活性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配合物形成疏水相互作用、氢键相互作用和强离子相互作用。因此,Jensenone可能具有潜在的治疗潜力,可作为COVID-19 Mpro抑制剂。然而,有必要进一步研究其潜在的药用价值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection
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.
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