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生物活性萜类化合物及其衍生物作为潜在的 SARS-CoV-2 蛋白酶抑制剂的分子模拟研究。

Bioactive Terpenes and Their Derivatives as Potential SARS-CoV-2 Proteases Inhibitors from Molecular Modeling Studies.

机构信息

College of Nordeste da Bahia, Coronel João Sá 48590-000, Brazil.

Bio-Cheminformatics Research Group and Escuela de Ciencias Físicas y Matemáticas, Universidad de Las Américas, Quito 170125, Ecuador.

出版信息

Biomolecules. 2021 Jan 7;11(1):74. doi: 10.3390/biom11010074.

DOI:10.3390/biom11010074
PMID:33430299
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7825698/
Abstract

The coronavirus disease 2019 (COVID-19) pandemic is caused by a novel coronavirus; the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Millions of cases and deaths to date have resulted in a global challenge for healthcare systems. COVID-19 has a high mortality rate, especially in elderly individuals with pre-existing chronic comorbidities. There are currently no effective therapeutic approaches for the prevention and treatment of COVID-19. Therefore, the identification of effective therapeutics is a necessity. Terpenes are the largest class of natural products that could serve as a source of new drugs or as prototypes for the development of effective pharmacotherapeutic agents. In the present study, we discuss the antiviral activity of these natural products and we perform simulations against the M and PL enzymes of SARS-CoV-2. Our results strongly suggest the potential of these compounds against human coronaviruses, including SARS-CoV-2.

摘要

新型冠状病毒病 2019（COVID-19）大流行是由一种新型冠状病毒引起的；严重急性呼吸系统综合征冠状病毒-2（SARS-CoV-2）。迄今为止，数以百万计的病例和死亡导致了全球医疗保健系统的挑战。COVID-19 的死亡率很高，特别是在患有先前存在的慢性合并症的老年人群中。目前尚无预防和治疗 COVID-19 的有效方法。因此，确定有效的治疗方法是必要的。萜类化合物是最大的天然产物类别，可作为新药的来源或有效药物治疗剂的原型。在本研究中，我们讨论了这些天然产物的抗病毒活性，并对 SARS-CoV-2 的 M 和 PL 酶进行了模拟。我们的结果强烈表明这些化合物对包括 SARS-CoV-2 在内的人类冠状病毒具有潜在的作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/1ba0e6c0c4d6/biomolecules-11-00074-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/65ebf5b4d7f3/biomolecules-11-00074-g001a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/e710dbc3a9c5/biomolecules-11-00074-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/c55923196676/biomolecules-11-00074-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/5d789beb5543/biomolecules-11-00074-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/1ba0e6c0c4d6/biomolecules-11-00074-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/65ebf5b4d7f3/biomolecules-11-00074-g001a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/e710dbc3a9c5/biomolecules-11-00074-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/c55923196676/biomolecules-11-00074-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/5d789beb5543/biomolecules-11-00074-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/82cf/7825698/1ba0e6c0c4d6/biomolecules-11-00074-g005.jpg

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