Application of xanthohumol in preparation of SARS-CoV-2 inhibitor

A coronavirus, xanthohumol technology, applied in antiviral agents, respiratory diseases, active ingredients of ketones, etc., can solve problems such as the inability of new coronavirus inflammatory drugs and treatment methods to meet clinical needs, and achieve inhibition of transcription and replication. , the effect of inhibiting Mpro protease activity

Inactive Publication Date: 2021-02-26
QINGDAO NAT LAB FOR MARINE SCI & TECH DEV CENT +1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0004] The purpose of the present invention is to provide an application of xanthohumol in the preparation of novel coronavirus inhibitors, aiming to solve the problem that the drugs and treatment methods for treating novel coronavirus inflammation in the prior art cannot meet the clinical needs

Method used

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  • Application of xanthohumol in preparation of SARS-CoV-2 inhibitor
  • Application of xanthohumol in preparation of SARS-CoV-2 inhibitor
  • Application of xanthohumol in preparation of SARS-CoV-2 inhibitor

Examples

Experimental program
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Effect test

Embodiment 1

[0022] Example 1 Xanthohumol binds to the new coronavirus main protease Mpro binding mode

[0023] (1) Experimental materials

[0024] This embodiment uses the three-dimensional structure (PDB ID: 6LU7) of the main protease Mpro of SARS-CoV-2 virus analyzed by the team of ShanghaiTech University in the protein database (RCSB PDB) as the receptor; software such as AutoDock Vina, Gromacs 2019 and g_MMPBSA Calculation; visual analysis with PyMol, Grace and R; virtual screening using drugs listed in the Qingdao Institute of Marine Biomedicine and drugs in the clinical research drug library.

[0025] (2) Experimental method

[0026] Relying on the supercomputer of the high-performance scientific computing and system simulation platform of the Qingdao Marine Science and Technology Pilot National Laboratory, the drugs listed in the Qingdao Marine Biomedical Research Institute and the drugs in the clinical research drug library are used as screening objects. First, the AutoDock Vina ...

Embodiment 2

[0030] Example 2 Xanthohumol is tested for the inhibitory activity of the novel coronavirus target Mpro protease

[0031] (1) Experimental materials

[0032] The recombinant plasmid containing the Mpro protease gene was synthesized by Wuhan Pujian Biotechnology Company; Ni Beads were purchased from SmartLifeScience Company; the multifunctional microplate reader SpectraMax i3 was purchased from Molecular Device Company of the United States; the 96-well black plate was purchased from Corning of the United States; Xanthohumol and other commonly used Reagents were purchased from Sigma.

[0033] (2) Experimental method

[0034] a. Expression and purification of recombinant Mpro protease

[0035]The Mpro protease recombinant plasmid (pET28a(+)) containing SARS-CoV-2 origin was transformed into E. coli strain BL21 (codonplus), and then the strain was grown to OD in LB medium 600 0.6-0.8, then, add 0.4mM isopropyl-1-thio-β-D-galactoside (IPTG) and continue to grow at 16°C for 12 ho...

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Abstract

The invention provides application of xanthohumol in preparation of a SARS-CoV-2 inhibitor. The anti-virus active compound xanthohumol with high binding capacity with a Mpro protease is obtained through structure-based virtual screening by taking the Mpro protease, which causes lung inflammation, of the SARS-CoV-2 as a target point. The xanthohumol is bound with the target Mpro protease to inhibitthe activity of the Mpro protease, so that replication and transcription of viruses are inhibited, and the effect of resisting SARS-CoV-2 infection is achieved. The xanthohumol can be applied to preparation of the SARS-CoV-2 Mpro protease inhibitor so as to be applied to preparation of a medicine for preventing and/or treating SARS-CoV-2 inflammation. The binding energy of the xanthohumol and theMpro protease is -63.427 KJ/mol, the IC50 of the xanthohumol to the Mpro protease is 4.97 +/- 1.79 [mu]M, and the inhibition constant Ki value is 2.14 [mu]M.

Description

technical field [0001] The present invention relates to the technical field of the use of xanthohumol, in particular to the application of a kind of xanthohumol in the preparation of novel coronavirus inhibitors. Background technique [0002] Novel coronavirus (SARS-CoV-2) is a new strain of coronavirus found in humans in 2019, and the pneumonia caused by its infection is called novel coronavirus pneumonia (Corona Virus Disease 2019, COVID-19). The new type of coronavirus pneumonia is mainly transmitted through respiratory droplets and contact. The crowd is generally susceptible and highly contagious. Since the outbreak of novel coronavirus pneumonia in December 2019, it has rapidly swept the world. At present, the World Health Organization has listed the novel coronavirus pneumonia as a global pandemic, which is also the first global pandemic caused by a coronavirus. As of October 28, 2020, more than 44 million patients worldwide have been diagnosed with novel coronavirus...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): A61K31/12A61P31/14A61P11/00
CPCA61K31/12A61P11/00A61P31/14
Inventor 王卓亚刘昊初燕燕王鑫徐锡明杨金波魏志强
Owner QINGDAO NAT LAB FOR MARINE SCI & TECH DEV CENT
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