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Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation

A COVID-19, molecular simulation technology, applied in molecular design, analytical materials, microbial determination/inspection, etc.

Pending Publication Date: 2020-07-10
SHANGHAI JIAO TONG UNIV +1
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0007] Whether kaempferol can be used as an anti-COVID-19 virus drug and whether it can play an effective role against COVID-19 virus has not yet been mentioned in the literature

Method used

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  • Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation
  • Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation
  • Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation

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Effect test

Embodiment 1

[0023] Example 1, virtual screening. The experiment uses COVID-19 3CLpro as the target protein (PDB ID: 6LU7), and its three-dimensional structure data comes from the PDB database. The ligand data comes from the small molecules of traditional Chinese medicine obtained from TCM Database@Taiwa (http: / / tcm.cmu.edu.) and the chemical database of traditional Chinese medicine built by the inventor. The total number of small molecules of traditional Chinese medicine for docking is 57278. Preliminary screening is carried out according to Lipinski's five rules for drug-like drugs before docking. The obtained small molecules must meet the following five conditions: (1) The molecular weight is less than 500; (2) The number of hydrogen bond donors is less than 5; (3) The number of hydrogen bond acceptors less than 10; (4) the lipid-water partition coefficient is less than 5; (5) the number of rotatable bonds does not exceed 10. The SAMM software is used for docking, and the target protei...

Embodiment 2

[0024] Embodiment 2, kaempferol antiviral experiment. The experimental design is shown in Table 1. In a sterile 96-well culture plate, 100 μL of VeroE6 cells at a concentration of 2×105 cells / mL were added to each well, and cultured in a 37°C, 5% CO2 incubator for 24 hours; the culture plate experimental group and the virus control group Add 100 μL / well of 100 TCID50 virus solution, and adsorb for 2 hours in a 37°C, 5% CO2 incubator; after 2 hours, discard the cell culture medium in the 96-well culture plate; dilute kaempferol to 125 μM, 62.5 μM and 31.25 μM 100 μL / well was added to the above drug solution in 3 replicate wells of each concentration; the cells were incubated in a 37°C, 5% CO2 incubator for 3-4 days; cell pathological changes (CPE) were observed under an optical microscope, and the degree of cell pathological changes was determined by The following 6-level standard records: "-" no lesions; "±" less than 10% of the cells; "+" about 25% of the cells; "+ +" about 5...

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Abstract

The invention relates to discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation. According to the invention, 3CL main protease of COVID-19 virusesis used as a target protein, the compound kaempferol is virtually screened out from a database containing 57278 traditional Chinese medicine (TCM) small molecules; results of anti-COVID-19 coronavirus experiments of kaempferol at a cellular level prove that kaempferol has a remarkable inhibition effect on cytopathy caused by infection of Vero E6 cells with the novel coronaviruses in a concentration range of 62.50 to 125.00 [mu]g / ml; and the discovery provides evidences for scientificity and potential curative effect of traditional Chinese medicines against the novel coronaviruses from the perspective of treatment target analysis.

Description

technical field [0001] The invention relates to the field of biotechnology, in particular to the discovery of a new application of kaempferol in COVID-19 virus based on molecular simulation. Background technique [0002] In December 2019, a novel coronavirus (COVID-19, also known as 2019-nCoV) was discovered in a group of patients. The patient exhibited symptoms of viral pneumonia similar to Middle East respiratory syndrome coronavirus (MERS-CoV) and severe acute respiratory syndrome coronavirus (SARS-CoV). There are currently no drugs approved specifically for COVID-19 infection. As COVID-19 continues to spread around the world, the development of broad-spectrum anti-coronavirus drugs and vaccines has become a major challenge for the global public health, medical, and scientific research communities. [0003] Coronavirus main protease (Mpro, also called 3CLpro) is a proteolytic enzyme that can hydrolyze and process the replicase precursor polyprotein, and release the poly...

Claims

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Application Information

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IPC IPC(8): G16C20/50C12Q1/02
CPCG16C20/50G01N33/5008Y02A50/30
Inventor 魏冬青王恒王艳菁王乾坤
Owner SHANGHAI JIAO TONG UNIV
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