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洗必泰和严重急性呼吸综合征冠状病毒2型主要蛋白酶:分子对接研究。

Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study.

作者信息

Grover Vishakha, Kumar Varinder, Puri Veena, Jain Ashish

机构信息

Department of Periodontology and Oral Implantology, Dr. H.S.J. Institute of Dental Sciences, Panjab University, Bariatu, Ranchi, Jharkhand, India.

Department of Bioinformatics, SD College, Bariatu, Ranchi, Jharkhand, India.

出版信息

J Indian Soc Periodontol. 2022 Sep-Oct;26(5):512-514. doi: 10.4103/jisp.jisp_39_22. Epub 2022 Sep 1.

DOI:10.4103/jisp.jisp_39_22
PMID:36339382
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9626784/
Abstract

As the beginning of the COVID-19 pandemic, numerous attempts have been made to identify specific antiviral mouth rinses which may help reduce the salivary viral load of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2). Although the results from well-controlled clinical studies are yet pending, many contemporary antimicrobial mouth rinses have been explored for potential antiviral properties with respect to SARS-CoV-2. The most widely used compounds such as povidone-iodine, chlorhexidine, hydrogen peroxide, and essential oils have been known to have antiviral activity by targeting the outer lipid membrane or by denaturing the capsid proteins of enveloped virus SARS-CoV. Until now, there has been scanty scientific evidence on the molecular basis of interaction of the gold standard antimicrobial mouth rinse as an underlying mechanism of its anti-SARS-CoV-2 effect. The current communication reports the findings of our docking study pertaining to understand the interactions of chlorhexidine with the most well-studied target of the SARS-CoV main protease.

摘要

自新冠疫情伊始,人们就进行了大量尝试,以确定可能有助于降低严重急性呼吸综合征冠状病毒2(SARS-CoV2)唾液病毒载量的特定抗病毒漱口水。尽管严格对照的临床研究结果尚未得出,但人们已对许多当代抗菌漱口水针对SARS-CoV-2的潜在抗病毒特性进行了探索。已知最广泛使用的化合物,如聚维酮碘、氯己定、过氧化氢和精油,通过靶向病毒外脂质膜或使包膜病毒SARS-CoV的衣壳蛋白变性而具有抗病毒活性。到目前为止,关于作为其抗SARS-CoV-2作用潜在机制的金标准抗菌漱口水相互作用的分子基础,科学证据还很少。本通讯报道了我们对接研究的结果,该研究旨在了解氯己定与SARS-CoV主要蛋白酶研究最为深入的靶点之间的相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a9/9626784/2307e7c5cde0/JISP-26-512-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a9/9626784/ec011b137381/JISP-26-512-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a9/9626784/2307e7c5cde0/JISP-26-512-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a9/9626784/ec011b137381/JISP-26-512-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c3a9/9626784/2307e7c5cde0/JISP-26-512-g002.jpg

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本文引用的文献

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Evaluation of the effects of chlorhexidine and several flavonoids as antiviral purposes on SARS-CoV-2 main protease: molecular docking, molecular dynamics simulation studies.评估洗必泰和几种类黄酮作为抗 SARS-CoV-2 主蛋白酶的抗病毒药物的效果:分子对接、分子动力学模拟研究。
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Structure and inhibition of the SARS-CoV-2 main protease reveal strategy for developing dual inhibitors against M and cathepsin L.
SARS-CoV-2 主要蛋白酶的结构和抑制作用揭示了开发针对 M 和组织蛋白酶 L 的双重抑制剂的策略。
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