Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (M(pro)) inhibitors to unveil a hope against COVID-19.
Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (M(pro)) inhibitors to unveil a hope against COVID-19.
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DOI：
10.1016/j.compbiomed.2022.105452
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发表时间：
2022-06
影响因子：
7.7
通讯作者：
Elfiky AA
中科院分区：
文献类型：
--
作者：
Adem Ş;Eyupoglu V;Ibrahim IM;Sarfraz I;Rasul A;Ali M;Elfiky AA
SARS-CoV-2是一种迅速传播的新型人类冠状病毒株，已影响到世界上几乎所有国家。缺乏针对SARS-CoV-2的特效药是成功治疗新冠肺炎的一个重大障碍。因此，迫切需要加强对新冠肺炎有效疗法的研究。在本研究中，我们利用不同的电子技术研究了81个药用植物生物活性化合物对SARS-CoV-2 MPRO的疗效。通过分子内(量子力学)、分子间(分子对接)和空间(分子动力学)模拟评估了多酚类化合物对SARS-CoV-2 MPRO的相互作用亲和力。与奈非那韦相比，橙皮苷、芦丁、地龙和蜂毒是抗SARS-CoV-2MPRO最有效的化合物。本研究有望为进一步的实验研究评估这些化合物治疗新冠肺炎的体内外疗效铺平道路。
SARS-CoV-2, a rapidly spreading new strain of human coronavirus, has affected almost all the countries around the world. The lack of specific drugs against SARS-CoV-2 is a significant hurdle towards the successful treatment of COVID-19. Thus, there is an urgent need to boost up research for the development of effective therapeutics against COVID-19. In the current study, we investigated the efficacy of 81 medicinal plant-based bioactive compounds against SARS-CoV-2 Mpro by using various in silico techniques. The interaction affinities of polyphenolic compounds towards SARS-CoV-2 Mpro was assessed via intramolecular (by Quantum Mechanic), intermolecular (by Molecular Docking), and spatial (by Molecular Dynamic) simulations. Our obtained result demonstrate that Hesperidin, rutin, diosmin, and apiin are most effective compounds agents against SARS-CoV-2 Mpro as compared to Nelfinavir (positive control). This study will hopefully pave a way for advanced experimental research to evaluate the in vitro and in vivo efficacy of these compounds for the treatment of COVID-19.
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DOI：
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影响因子：
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