for example, I have used POPE cell membrane in my research work (molecular dynamics), but according to the paper that I attached below, this membrane is a kind of normal membrane.
if there is somebody who knows how to modify this membrane as a cancerous membrane, please recommend me.
I would suggest you to look for a litterature about the lipid composition of cancerous cell membranes. POPE is just a model-membrane which does not need to be a representative for a cancerous cell membrane. Moreover, from the behaviour of compounds with the membrane composed only of POPE lipids you can not draw conclusions of the behaviour of cancerous cell membrane. To do more accurate research you shall also keep in mind what kind of cancer you are dealing with? In what tissue? Depending on tissues you will find the lipid composition which you need.
thanks a lot for your answer, Inna Ermilova. but in some literature that I have attached below, the lipid composition of cell membranes can be modified by NaCHOleate, what's your idea?
is it possible to bind some ligands such as Bactericidal peptides,... to the membrane and Alkylphospholipids to a nanocarrier?
meanwhile, I want to perform a simulation that name is targeted drug delivery to the cancerous cell membrane (such as breast cancer with related drugs)
Soroush Ziaei, you are welcome! Generally, even if you will build a membrane in your simulation it will be just a membrane since the cancerous cell-membrane is more complex and includes other compounds than lipids. To be able to state that you are simulating a cancerous membrane, your lipid composition has to be as matching as possible to the one which you are aiming for (like for the breast cancer, think here what type of breast cancer, since they can differ as well).
Regarding peptides: yes, you can add peptides there, but you have to take into account then pH and the protonation state of peptides. The paper which you posted here is a general review of the problem for the case of modification by NaCHOleate. If you will search more you will find other possibilities.
For the drug delivery you shall think of how you want things to be delivered: through the passive diffusion or through an ionic channel? If you consider a passive diffusion then you'll need only relevant lipids in your simulation box and drugs, of course. For an ionic channel you'll have to design a membrane with an ionic channel.
Dr. Inna Ermilova,
my system of drug delivery is an active system and according to some literature, the cancerous membrane has a specific receptor that it doesn't exist on the normal cell membrane.
in active targeting, some functional groups are loaded on the nanocarrier surface such as CNT that related receptors exist on the hydrophilic surface of the cancerous membrane.
for example, Different types of ligands are used for active targeting, including antibodies and folate molecules that binding to the nanoparticle in order to interact with cancerous membrane because on the surface of this membrane, there are receptors for this ligand.
by the way, Dr.Mohammad Issawi recently said:
1.cancer cell shows significant "stiffness" that refers to the membrane resistance to deformation due to the modifications of integral proteins.
2.researchers have engineered nanoparticles coated with hyaluronic acid or mannose to target cancer cells expressing CD44 and mannose receptor respectively.
3. In order to transform these membranes into simulated cancer membrane, you should add some integrins (transmembrane proteins) to simulate stiffness. You should also add some glycosylation patterns such as N-acetyl glucosamine to some amino acid residues.
if this perception is correct, according to the PNG file that I mentioned, should I compute protonation state of the cancerous membrane after adding receptors in pH~6.9?
meanwhile, another picture about target & cancer type related to a paper, prepared below,
what's your idea about this item?
Dear Soroush Ziaei, of course, to simulate exactly the same system (the cell itself) will not be possible. You shall choose what parts you will simulate. There are many papers on that but the decision about your project shall be taken by you and your supervisor.
Inna Ermilova
thanks a lot, dear,
I will speak to you after considering some literature.
Soroush Ziaei, you are welcome! I think the most important thing for you and your supervisor is to decide what exactly do you want to achieve with the project and then to build the relevant system.
Inna Ermilova
I have calculated diffusion coefficient of a nanocarrier with an anti-cancer drug for POPE membrane as a model and now I want to calculate this parameter for a cancer membrane, like breast cancer tumor that contains cell membrane...
in the end, I am willing to compare these values.
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