Application of nelfinavir in preparation of medicine for preventing and treating COVID-19
A technology of nelfinavir and drugs, which is applied in the application field of nelfinavir in the preparation of drugs for the prevention and treatment of new coronary pneumonia, which can solve the problems of human-to-human infection, virus transmission route not fully grasped, virus mutation, etc.
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Embodiment 1
[0101] Example 1: Nelfinavir against 2019-nCoV M pro Computational Simulation of Proteases
[0102] Using 2GX4 as a template, using SWISS-MODEL to model 2019-nCoV M pro For the three-dimensional structure of protease, nelfinavir is docked into it, and the docking score is -9.18kcal / mol. The three-dimensional similarity with the binding mode of the ligand TG-0205221 in 2GX4 and the target protein is 70.2%.
[0103] The result is as figure 1 shown. This result shows that nelfinavir can be compared with 2019-nCoV M in computational simulation. pro Proteases bind well and have binding patterns with high confidence.
[0104] The docking complex was simulated using Amber16 for 5 nanoseconds of molecular dynamics, and then the binding free energy was calculated using the MM / GBSA and SIE methods, and the obtained energies were -24.69±0.52 kcal / mol and -9.42±0.04 kcal / mol, respectively, The specific results are listed in Table 1 and Table 2.
[0105] Nelfinavir and 2019-nCoV M ca...
Embodiment 2
[0114] Example 2: Nelfinavir against 2019-nCoV M pro Experimental Tests for Proteases
[0115] In this example, the determination of compounds against 2019-nCoV M pro Protease (SARS-CoV-2 3CLpro) inhibitory activity, the method is: use fluorescence resonance energy transfer (fluorescence resonance energy transferFRET) technology to measure the enzyme level inhibitory activity of the inhibitor against 3CL protease. The volume of the entire enzymatic reaction system is 120 μL, the final concentration of protease is 30 nM, and the final concentration of substrate is 20 μM. The buffer of the reaction system includes 50 mM Tris pH7.3, 1 mM EDTA. Add the 2019 novel coronavirus (2019-nCoV) 3CL protease and different concentrations of test compounds to the 96-well plate, incubate at 30°C for 10 minutes, add the substrate and quickly put it into a microplate reader for reading. Excitation light and emission light are 320nm and 405nm, respectively. The test time was 10min, and the f...
Embodiment 3
[0121] Example 3: Inhibition experiment of nelfinavir on 2019-nCoV at the cellular level
[0122] Using the African green monkey kidney cell Vero as a model, in a 24-well culture plate, after infecting the cells with 100TCID50 of the 2019 novel coronavirus strain for 3 hours, the culture medium containing the virus was discarded, and the cells were washed twice with PBS, and then added with different concentrations of The culture medium of the drug was continued for 48 hours. Then the cell culture supernatant was aspirated, the virus nucleic acid was extracted by the magnetic bead method, and the virus content in the cell culture medium of the nelfinavir treatment group was analyzed using the new coronavirus fluorescent quantitative PCR kit.
[0123] The result is as figure 2 , image 3 and shown in Table 4.
[0124] Table 4. The results of in vitro antiviral experiments (cell experiments) of nelfinavir mesylate
[0125]
[0126] Such as figure 2 As shown in Table 3,...
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