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.
Inactive Publication Date: 2013-04-03
ANHUI UNIVERSITY OF TRADITIONAL CHINESE MEDICINE
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Problems solved by technology
It solves the complex and cumbersome models of blood-brain barrier, skin barrier, gastrointestinal tract, nasal and oral mucosal barriers, pre- and post-synaptic membranes, cell membranes (including mitochondrial membranes, chloroplast membranes, endoplasmic reticulum membranes, nuclear membranes, etc.), and Not easy to repeat and many other issues
Method used
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Experimental program
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Effect test
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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The invention belongs to the field of pharmaceutical engineering and biotechnology and particularly relates to a model for establishing an internal barrier crystal structure by software, as well as a preparation method and an application thereof. The molecular dynamics simulation is carried out by computer software such as NAMD, DS, MS, GROMACS, AMBER, VMD, CHARMM or the like, and parameters such as a diffusion coefficient and the like are calculated by analyzing the indexes such as mean square displacement and the like, so that the permeability of drugs to be screened or researched on blood-brain barrier, skin barrier, gastrointestinal barrier, nose barrier, oral mucosa barrier, neural presynaptic and postsynaptic membranes and cell membranes can be detected. A model platform established by an external computer can be used for quickly and effectively screening the effective drugs permeable to the blood-brain barrier, the skin barrier, the gastrointestinal barrier, the nose barrier, the oral mucosa barrier, the neural presynaptic and postsynaptic membranes and the cell membranes, so that the model has an important application value in the aspect of new drug screening. Meanwhile, the model can be used for simulating the diffusion and release actions of the drugs in nanoliposomes or similar lipidosomes, so that the model also has a wide application prospect in the field of pharmaceutical preparations.
Description
Technical field [0001] The invention belongs to the fields of pharmaceutical engineering and biotechnology, and specifically relates to the establishment of a body barrier crystal structure model by software and its application. Background technique [0002] The brain is the main part of the central nervous system. It controls and coordinates actions, homeostasis (such as heartbeat, blood pressure, body temperature, etc.), and mental activities (such as cognition, emotion, memory, and learning). When brain diseases (such as strokes, brain tumors, etc.) occur, they will cause serious consequences to the body. Therefore, the treatment of brain diseases is a frontier problem in the medical field. [0003] There is a blood-brain barrieer (BBB) between the blood and brain tissue, which can effectively restrict harmful substances from entering the brain tissue, thereby protecting the brain tissue. It is composed of brain capillary endothelial cells, basement membrane and glial membran...
Claims
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IPC IPC(8): G06F19/00
Inventor 夏红梅徐银祥程志清刘亚琴
Owner ANHUI UNIVERSITY OF TRADITIONAL CHINESE MEDICINE
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