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Preliminary Identification of Hamamelitannin and Rosmarinic Acid as COVID-19 Inhibitors Based on Molecular Docking
Letters in Drug Design & Discovery ( IF 1.2 ) Pub Date : 2020-12-31 , DOI: 10.2174/1570180817999200802032126
Kaushik Sarkar 1 , Rajesh Kumar Das 1
Affiliation  

Background: Recently, novel coronavirus disease, COVID-19 caused the outbreak situation of global public health. In this pandemic situation, all the people's lives of 212 Countries and Territories have been affected due to partial or complete lockdown and also as a result of mandatory isolations or quarantines. This is due to the non-availability of any secure vaccine.

Objective: The present study helps us to identify and screen the best phytochemicals as potent inhibitors against COVID-19.

Methods: In this paper, we choose two standard drugs namely hamamelitannin and rosmarinic acid as a probable inhibitor of pandemic COVID-19 receptor as compared to antimalarial drugs hydroxychloroquine, anti-viral drug remdesivir, and also baricitinib. This study was done by taking into consideration of molecular docking study, performed with Auto Dock 4.0 (AD4.0). All chemical structures were optimized with the Avogadro suite by applying the MMFF94 force field and also hamamelitannin, rosmarinic acid was optimized using the Gaussian G16 suite of UB3LYP/6- 311++G(d,p) basis set. Protein-ligand interaction was visualized by PyMOL software.

Results: This work has provided an insightful understanding of protein-ligand interaction of hamamelitannin and rosmarinic acid showing comparable binding energies than that of clinically applying probable COVID-19 inhibitors hydroxychloroquine (an anti-malarial drug) and remdesivir (an anti-viral drug).

Conclusion: We will expect that if its anti-SARS-CoV-2 activity is validated in human clinical trials, these two drugs may be developed as an effective antiviral therapeutics towards infected patients in this outbreak and pandemic situation of COVID-19.



中文翻译:

基于分子对接的金缕梅宁和迷迭香酸作为COVID-19抑制剂的初步鉴定

背景:最近,新型冠状病毒病COVID-19引起了全球公共卫生的暴发。在这种大流行情况下,由于部分或全部封锁以及强制隔离或隔离措施,212个国家和地区的所有人的生命都受到了影响。这是由于无法获得任何安全疫苗。

目的:本研究有助于我们鉴定和筛选最佳的植物化学物质,作为对COVID-19的有效抑制剂。

方法:与抗疟药羟氯喹,抗病毒药雷姆昔韦和baricitinib相比,本文选择两种标准药物,即金缕梅宁和迷迭香酸作为大流行COVID-19受体的可能抑制剂。这项研究是通过考虑使用Auto Dock 4.0(AD4.0)进行的分子对接研究来完成的。通过使用MMFF94力场,使用Avogadro套件优化了所有化学结构,还使用了金缕梅宁,使用UB3LYP / 6- 311 ++ G(d,p)基组的Gaussian G16套件对迷迭香酸进行了优化。蛋白质-配体相互作用通过PyMOL软件可视化。

结果:这项工作提供了对金缕梅宁和迷迭香酸的蛋白质-配体相互作用的深刻理解,与临床应用可能的COVID-19抑制剂羟氯喹(抗疟疾药物)和瑞姆昔韦(抗病毒药物)相比,其结合能相当。

结论:我们希望,如果在人类临床试验中验证了其抗SARS-CoV-2活性,那么在这种COVID-19爆发和大流行的情况下,这两种药物可能会被开发为对感染患者的有效抗病毒治疗剂。

更新日期:2021-02-26
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