Anti-HPV (human papillomavirus) medicine virtual screening method by using DNA helicase E1 of HPV as target point
A DNA helicase and human papillomavirus technology, applied in the field of virtual screening of new anti-HPV virus drugs, can solve problems such as low efficiency, a lot of manpower, time and energy, complex natural medicines and food components, etc. cycle, effect of increasing speed and efficiency
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Embodiment 1
[0035] Example 1 Using the tyrosine residue Y492 of HPV18 E1 protein as the active site, the virtual screening of anti-cervical cancer drugs was carried out.
[0036] (1) Virtual screening steps are as follows:
[0037] 1. Acquisition of the three-dimensional crystal structure of HPV18 E1 protein in Protein Data Bank
[0038] Using the Protein Data Bank (PDB) database, the three-dimensional crystal structure of the HPV18 E1 protein required for our experiment ( image 3 ) to download and get the amino acid sequence of E1 protein (FASTA format, figure 2 ), so as to carry out the next operation.
[0039] 2. Use Autodock molecular docking software to determine the active center and set the active pocket according to the active tyrosine residue site Y492 of E1
[0040] In this step, firstly, a known molecule that can undergo an addition reaction with the active tyrosine residue site Y492 of E1 is used as a positive control molecule. The binding energy of the interaction and t...
Embodiment 2
[0076] Example 2 A virtual screening of anti-HPV virus drugs by using R589 of the E1 protein as the active site to construct an active pocket.
[0077] The method is the same as in Example 1, the difference is: when setting the active pocket: the central coordinate of R589 is the center of the active pocket, and finally the conditions for setting the active pocket are as follows: the active tyrosine residue site R589 of E1 is used as the active pocket. Active pocket in the center: the center coordinates are 36.410 for x, 25.423 for y, and 106.056 for z, the grid size is 40×40×40, and the spacing is 0.375nm.
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