题名

Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells

DOI

10.1016/j.jtcme.2021.04.001

作者

Seshu Vardhan；Suban K. Sahoo

关键词

COVID-19 ； SARS-CoV-2 ； Protein-protein docking ； Molecular docking ； Phytochemicals ； Drugs

期刊名称

Journal of Traditional and Complementary Medicine

卷期/出版年月

12卷1期（2022 / 01 / 01）

页次

6 - 15

内容语文

英文
中文摘要

Background and aim: The year 2020 begins with the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that cause the disease COVID-19, and continue till today. As of March 23, 2021, the outbreak has infected 124,313,054 worldwide with a total death of 2,735,707. The use of traditional medicines as an adjuvant therapy with western drugs can lower the fatality rate due to the COVID-19. Therefore, in silico molecular docking study was performed to search potential phytochemicals and drugs that can block the entry of SARS-CoV-2 into host cells by inhibiting the proteolytic cleavage activity of furin and TMPRSS2. Experimental procedure: The protein-protein docking of the host proteases furin and TMPRSS2 was carried out with the virus spike (S) protein to examine the conformational details and residues involved in the complex formation. Subsequently, a library of 163 ligands containing phytochemicals and drugs was virtually screened to propose potential hits that can inhibit the proteolytic cleavage activity of furin and TMPRSS2. Results and conclusion: The phytochemicals like limonin, gedunin, eribulin, pedunculagin, limonin glycoside and betunilic acid bind at the active site of both furin and TMPRSS2. Limonin and gedunin found mainly in the citrus fruits and neem showed the highest binding energy at the active site of furin and TMPRSS2, respectively. The polyphenols found in green tea can also be useful in suppressing the furin activity. Among the drugs, the drug nafamostat may be more beneficial than the camostat in suppressing the activity of TMPRSS2.
主题分类 醫藥衛生 > 中醫藥學
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被引用次数
  1. Lee-Yan Sheen,Ciro Isidoro,Ashley Chiung-Fang Chang(2022).Natural products as a source of novel drugs for treating SARS-CoV2 infection.Journal of Traditional and Complementary Medicine,12(1),1-5.
  2. Suban K. Sahoo,Seshu Vardhan(2022).Exploring the therapeutic nature of limonoids and triterpenoids against SARS-CoV-2 by targeting nsp13, nsp14, and nsp15 through molecular docking and dynamics simulations.Journal of Traditional and Complementary Medicine,12(1),44-54.
  3. Suban K. Sahoo,Seshu Vardhan(2023).Computational studies on searching potential phytochemicals against DNA polymerase activity of the monkeypox virus.Journal of Traditional and Complementary Medicine,13(5),465-478.
  4. Vijay Kumar Bhardwaj,Sanjay Kumar,Rituraj Purohit,Rahul Singh,Jatin Sharma(2022).In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors.Journal of Traditional and Complementary Medicine,12(1),35-43.
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