Model for establishing internal barrier crystal structure by software as well as preparation method and application thereof
A technology of crystal structure and software establishment, which is applied in special data processing applications, instruments, electrical digital data processing, etc., and can solve problems such as not easy to repeat, complex and cumbersome cell membrane models, etc.
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Embodiment 1D
[0045] Example 1 Lipid bilayer unit cell structure established by DMPC
[0046] DMPC self-assembles according to polarity, forming polar groups distributed in the outer layer of liposome bimolecular, and two long non-polar carbon chains (indicated by grayish white) are symmetrically distributed in the inner layer. This is similar to the lipid bilayer crystal structure in living organisms. ( figure 1 ).
Embodiment 2
[0047] Example 2 Add specific proteins to the lipid bilayer unit cell structure established by DMPC to form a barrier model
[0048] Now the lipid bilayer unit cell structure established by DMPC adds ZO-1 protein expressed on the blood-brain barrier to form a blood-brain barrier model ( figure 2 ).
Embodiment 3
[0049] Example 3 The drug ligustrazine acts on the blood-brain barrier model
[0050] Add the drug ligustrazine to the established blood-brain barrier model ( image 3 ), use the computer software MS for molecular dynamics simulation, analysis and calculation.
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