CN107153771A - A kind of synchronisation control means of drug molecule and its application - Google Patents
A kind of synchronisation control means of drug molecule and its application Download PDFInfo
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- CN107153771A CN107153771A CN201710345870.6A CN201710345870A CN107153771A CN 107153771 A CN107153771 A CN 107153771A CN 201710345870 A CN201710345870 A CN 201710345870A CN 107153771 A CN107153771 A CN 107153771A
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- G—PHYSICS
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- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
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- G—PHYSICS
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- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Abstract
The invention belongs to gene information control technology field, disclose synchronisation control means and its application of a kind of drug molecule, the drug molecule difference founding mathematical models of cancer cell and free diffusing to random walk, obtain cancer cell probability concentration equation and drug molecule probability concentration equation；Based on the signal transport phenomenon existed between drug molecule and cancer cell, find out the coupling that must exist between drug molecule and cancer cell, coupled wave equation with the addition of to built cancer cell probability concentration equation and drug molecule probability concentration equation, bring the coupled wave equation into cancer cell probability concentration equation and drug molecule probability concentration equation respectively, obtain the Reaction-Diffusion Models of drug molecule Synchronization Control.One-to-one Synchronization Control of the drug molecule to cancer cell is realized, damage of the drug molecule to healthy cell is reduced.
Description
Technical field
The invention belongs to gene information control technology field, and in particular to a kind of synchronisation control means of drug molecule and its
Using.
Background technology
Cancer cell seriously threatens human health, is the problem that world-wide medical makes great efforts to capture, and cancer cell, which has, to expand
Property and randomness are dissipated, cellular invasion track is difficult to control to, so the method that current treatment model is taken is radiation and chemotherapy.Put
Treatment is the method using radiation cure tumour, and α, β, gamma-rays and all kinds of x that radioactive ray include radio isotope generation are penetrated
X-ray, electric wire, proton beam and other particles beams that line therapy apparatus or accelerator are produced etc..About 70% cancer patient exists
Need to use radiotherapy during treating cancer, there are about 40% cancer can be effected a radical cure with radiotherapy.But radiotherapy belongs to local
Treatment, only the tumour to therapentic part is effective, is just difficult to the cancer for having occurred and that clinical metastasis for potential metastatic lesion
Play effectively treatment.
Chemotherapy is a kind of means of whole body therapeutic, and killing cancer cell by using chemotherapeutic agent reaches therapeutic purposes.
No matter using what approach administration (oral, vein and Cavity administration etc.), chemotherapeutics all can spread all over whole body with blood circulation
Most organs and tissue.Therefore, there is whole body to sow the tumour and transferred Advanced cancers of tendency some, change
Treatment is all main treatment means.
However, either radiotherapy or embolic chemotherapy, it also kills healthy cell while cancer cell is killed, controlled
The side effects such as vomiting, diarrhoea, anaemia, resistance decline usually occur in treatment person, in order to reduce these side effects, in the urgent need to grinding
Send out model and method of the drug molecule to the one-to-one control of cancer cell.
The content of the invention
A kind of synchronisation control means for drug molecule that the present invention is provided and its application, realize drug molecule to cancer cell
One-to-one Synchronization Control, reduces damage of the drug molecule to healthy cell.
First purpose of the present invention is to provide a kind of synchronisation control means of drug molecule, comprises the following steps：
S1, the drug molecule difference founding mathematical models of cancer cell and free diffusing to random walk, obtains cancer thin
Born of the same parents' probability concentration equation and drug molecule probability concentration equation；
In formula (1), (x, y) represents plan-position coordinate, and P (x, y, t) represents that cancer cell is dense in plane bounded domain
Angle value, Q (x, y, t) represents concentration value of the drug molecule in plane bounded domain, and Δ P represents that the diffusion of cancer cell itself is made
With Δ Q represents the diffusion of drug molecule itself, D1Represent the diffusion coefficient of cancer cell, D2Represent the diffusion system of drug molecule
Number, h represents the absorption coefficient of drug molecule, and K represents the resistance coefficient being subject to during cancer cell migration, v (P, Q) represent cancer cell with
Signal between drug molecule transmits the influence to cancer cell concentration, and u (P, Q) represents that the signal between cancer cell and drug molecule is transmitted
Influence to drug molecule concentration；
S2, finds out the coupling that must exist between drug molecule and cancer cell, i.e., dense to built cancer cell probability
Degree equation and drug molecule probability concentration equation determine that coupling terms are met：
In formula (2), d=D1+D2, ε1、ε2It is our systematic parameters to be adjusted, to realize the purpose accurately controlled.For
This, makes ε1、ε2The development law of obedience formula (3)：
In formula (3), M, N are two permanent numbers；
S3, brings the coupled wave equation into cancer cell probability concentration equation and drug molecule probability concentration equation, obtains respectively
To the Reaction-Diffusion Models of drug molecule Synchronization Control：
By formula (3) and formula (2) bring into formula (1) afterwards we obtain final Reaction-Diffusion Models and be：
In formula (4)D=D1+D2, K, h, D1,D2, M, N is permanent number, wherein K, h
∈[0.1,1],D1、D2∈[0.01,0.1],M、N∈[100,500]；
S4, the Synchronization Control of drug molecule and cancer cell is carried out using the Reaction-Diffusion Models described in formula (4).
Second object of the present invention is to provide a kind of synchronisation control means of said medicine molecule in cancer cell chemotherapy institute
Application in drug dose selection.
Compared with prior art, the synchronisation control means for the drug molecule that the present invention is provided has the advantages that：This
The drug molecule that invention is proposed is effectively reduced the secondary of the methods such as chemotherapy to the model and method of the one-to-one control of cancer cell and made
With by setting up the Reaction-Diffusion Models of drug molecule Synchronization Control, realizing that drug molecule synchronous is controlled to the one-to-one of cancer cell
System, reduces damage of the drug molecule to healthy cell, in the drug dose selection used in cancer cell chemotherapy, makes the dosage of medicine
Using more science, the selection and configuration of medicine are more reasonable.Solve existing radiotherapy, embolic chemotherapy and kill cancer cell
Also kill healthy cell, the problem of thus producing larger side effect simultaneously.
Brief description of the drawings
Fig. 1 is the motion state diagram of cancer cell and drug molecule in plane under the premise of without coupling；
Fig. 2 is the coupling sketch between cancer cell and drug molecule；
Fig. 3 is (t=0), the concentration of cancer cell and drug molecule on [0,100] × [0,100] when medicine is just injected into
Difference figure；
When Fig. 4 is that medicine is injected into 2s (t=2s), the concentration of cancer cell and drug molecule on [0,100] × [0,100]
Difference figure；
When Fig. 5 is that medicine is injected into 5s (t=5s), the concentration of cancer cell and drug molecule on [0,100] × [0,100]
Difference figure；
When Fig. 6 is that medicine is injected into 10s (t=10s), cancer cell and drug molecule are dense on [0,100] × [0,100]
Degree difference figure.
Embodiment
The present invention is described in detail with specific embodiment below in conjunction with the accompanying drawings, but should not be construed as the limit of the present invention
System.Such as the experimental method of unreceipted actual conditions in example below, carried out according to the conventional method and condition of this area.
Embodiment 1
A kind of synchronisation control means for drug molecule that the present invention is provided, by taking tumor carcinoma cells as an example, comprises the following steps：
S1, the drug molecule difference founding mathematical models of cancer cell and free diffusing to random walk, obtains cancer thin
Born of the same parents' probability concentration equation and drug molecule probability concentration equation.
The drug molecule of our cancer cells and free diffusing in the plane to random walk carries out Dynamic Modeling, as a result
As shown in figure 1, Fig. 1 is under the premise of without coupling, cancer cell and drug molecule are in the motion state diagram of plane, and cancer cell probability is dense
Equation and drug molecule probability concentration equation are spent referring to formula (1), the dynamical inleractions process between cancer cell and drug molecule
Signal transduction process macroscopically is then shown as, and effective transmission of signal also implies that cancer between cancer cell and drug molecule
Disease is effectively treated, this effective treatment be presented as two dynamical systems (the probability concentration equation of cancer cell and drug molecule
Probability concentration equation) synchronizing process.
In formula (1), (x, y) represents plan-position coordinate, and P (x, y, t) represents that cancer cell is dense in plane bounded domain
Angle value, Q (x, y, t) represents concentration value of the drug molecule in plane bounded domain, and Δ P represents that the diffusion of cancer cell itself is made
With Δ Q represents the diffusion of drug molecule itself, D1Represent the diffusion coefficient of cancer cell, D2Represent the diffusion system of drug molecule
Number, h represents the absorption coefficient of drug molecule, and K represents the resistance coefficient being subject to during cancer cell migration, v (P, Q) represent cancer cell with
Signal between drug molecule transmits the influence to cancer cell concentration, and u (P, Q) represents that the signal between cancer cell and drug molecule is transmitted
Influence to drug molecule concentration.It should be noted that for the sake of simplicity, by the P (x, y, t) on (1) formula equal sign left side in equal sign
The right is designated as P, and the Q (x, y, t) on (1) formula equal sign left side is designated as Q on the right of equal sign.
Nobel's physiology prize in 2013 is granted by finding 3 scientists that cell vesicle transports regulatory mechanism, is injected into
Internal drug molecule is exactly surrounded by vesica, so as to be transported to correct rake point position, 3 sections in the correct time
Scholar's primary explanation vesica for the accurate identification, orientation transport and destination unloading of transported goods mechanism process,
The effect of vesica is equal with the effect of coupling function in dynamics herein, and this is also us to above-mentioned two dynamic system
The Biological background of coupler is added, referring to Fig. 2.
S2, based on the signal transport phenomenon existed between drug molecule and cancer cell, finds out drug molecule and cancer cell
Between the coupling (general thought is referring to Fig. 2) that must exist, it is general to built cancer cell probability concentration equation and drug molecule
Rate concentration equation with the addition of coupled wave equation：
In formula (2), d=D1+D2, ε1、ε2It is our systematic parameters to be adjusted, to realize the purpose accurately controlled.For
This, makes ε1、ε2The development law of obedience formula (3)：
In formula (3), M, N are two permanent numbers.
S3, brings the coupled wave equation into cancer cell probability concentration equation and drug molecule probability concentration equation, obtains respectively
To the Reaction-Diffusion Models of drug molecule Synchronization Control.
By formula (3) and formula (2) bring into formula (1) afterwards we obtain final Reaction-Diffusion Models and be：
In formula (4)D=D1+D2, K, h, D1,D2, M, N is permanent number, wherein K, h
∈[0.1,1],D1、D2∈[0.01,0.1],M、N∈[100,500]。
It should be noted that the same letter with same index or same-sign in above-mentioned formula (1)-(4) represents phase
Same implication, while also having not repeated description in span, each formula.
Using Matlab softwares to formula (4) carry out numerical simulation, observation different time cancer cell and drug molecule [0,
100] concentration difference on × [0,100], as a result as shown in Fig. 3, Fig. 4, Fig. 5, Fig. 6.It is us in Fig. 3-6 to cancer cell and medicine
The simulation drawing that molecular concentration difference is changed over time, the longitudinal axis represents the concentration difference of cancer cell and drug molecule, and (Fig. 3-6 difference is corresponding
Time is：T=0s, t=2s, t=5s, t=10s), with the increase of time, concentration difference is close to 0, i.e., when being injected into medicine
Between t extension, the concentration difference of cancer cell and medicine point tends to 0, that is to say, that thin by coupling drug molecule and cancer
Born of the same parents have reached synchronous regime, that is to say, that our theoretical analysis result and the accurate treatment of cancer cell are identical, and this is also
It is the kinetic mechanism that signal is effectively transmitted.So far, we explain this by the method for Synchronization Control from aerodynamic point
Signal pass through mechanism of the rake to treatment is planted, Fig. 3-6 experimental simulation result also demonstrates our this theoretical correctness.Pass through
Formula (4) realizes one-to-one Synchronization Control of the drug molecule to cancer cell, reduces damage of the drug molecule to healthy cell, thin in cancer
When drug dose used in born of the same parents' chemotherapy is selected, make the dose application more science of medicine, the selection and configuration of medicine are more reasonable.
, but those skilled in the art once know basic creation although preferred embodiments of the present invention have been described
Property concept, then can make other change and modification to these embodiments.So, appended claims are intended to be construed to include excellent
Select embodiment and fall into having altered and changing for the scope of the invention.
Obviously, those skilled in the art can carry out the essence of various changes and modification without departing from the present invention to the present invention
God and scope.So, if these modifications and variations of the present invention belong to the scope of the claims in the present invention and its equivalent technologies
Within, then the present invention is also intended to comprising including these changes and modification.
Claims (2)
1. a kind of synchronisation control means of drug molecule, it is characterised in that comprise the following steps：
S1, the drug molecule difference founding mathematical models of cancer cell and free diffusing to random walk, obtains cancer cell general
Rate concentration equation and drug molecule probability concentration equation；
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In formula (1), (x, y) represents plan-position coordinate, and P (x, y, t) represents concentration value of the cancer cell in plane bounded domain,
Q (x, y, t) represents concentration value of the drug molecule in plane bounded domain, and Δ P represents the diffusion of cancer cell itself, Δ Q
Represent the diffusion of drug molecule itself, D1Represent the diffusion coefficient of cancer cell, D2Represent the diffusion coefficient of drug molecule, h tables
Show the absorption coefficient of drug molecule, K represents the resistance coefficient being subject to during cancer cell migration, and v (P, Q) represents cancer cell and medicine point
Signal between son transmits the influence to cancer cell concentration, and u (P, Q) represents that the signal between cancer cell and drug molecule is transmitted to medicine
The influence of molecular concentration；
S2, finds out the coupling that must exist between drug molecule and cancer cell, i.e., to built cancer cell probability concentration side
Journey and drug molecule probability concentration equation determine that coupling terms are met：
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Rule：
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S3, brings the coupled wave equation into cancer cell probability concentration equation and drug molecule probability concentration equation, obtains medicine respectively
The Reaction-Diffusion Models of thing molecule Synchronization Control：
By formula (3) and formula (2) bring into formula (1) afterwards we obtain final Reaction-Diffusion Models and be：
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<mi>x</mi>
<mo>,</mo>
<mi>y</mi>
<mo>,</mo>
<mi>t</mi>
<mo>)</mo>
</mrow>
</mrow>
<mrow>
<mo>&part;</mo>
<mi>t</mi>
</mrow>
</mfrac>
<mo>=</mo>
<mo>-</mo>
<msup>
<mrow>
<mo>(</mo>
<mi>P</mi>
<mo>-</mo>
<mi>Q</mi>
<mo>)</mo>
</mrow>
<mn>2</mn>
</msup>
</mrow>
</mtd>
</mtr>
</mtable>
</mfenced>
<mo>-</mo>
<mo>-</mo>
<mo>-</mo>
<mrow>
<mo>(</mo>
<mn>4</mn>
<mo>)</mo>
</mrow>
</mrow>
In formula (4)K,h,D1,D2, M, N is permanent number, wherein K,
h∈[0.1,1],D1、D2∈[0.01,0.1],M、N∈[100,500]；
S4, the Synchronization Control of drug molecule and cancer cell is carried out using the Reaction-Diffusion Models described in formula (4).
2. the synchronisation control means of drug molecule according to claim 1 is selected in the drug dose used in cancer cell chemotherapy
In application.
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