Molecular Simulation Of Drug Loaded Functional Materials

In recent years,with the wide application of nanotechnology in medicine,materials and other fields,the advantages of drug loaded functional materials as drug carriers in drug delivery system are increasingly prominent.Nanometer materials are becoming one of the ideal delivery materials for insoluble drugs.However,it is difficult to investigate the drug loading process at the micro level by experimental means.With the development of science and technology,computer simulation can realize drug-screening more efficiently and research the mechanism of drug loading intuitively.Thus,in this paper dissipative particle dynamics and molecular dynamics are used to research the model of drugs docetaxel and doxorubicin and alprostadil loaded amphiphilic block copolymer poly?lactic acid-glycolic acid?-polyethylene glycol?PLGA-PEG?and drug model of doxorubicin adsorption on different pore size mesoporous silica respectively.The simulation results of drug loading systems are as follows:?1?When mesoporous silica pores adsorbing drug molecules doxorubicins,the drug molecules are first absorbed dispersedly on the wall of the duct.When the number of the molecules on the pore wall reaches the limit,the drug molecules gradually fill in the middle of the hole.The diffusion coefficient of doxorubicin in mesoporous silica was obtained according to the mean square displacement.When the pore size is fixed,the diffusion coefficient increases first and then decreases with the increase of drug molecules,which is in line with the actual diffusion behavior??2?The dissipative particle dynamics simulation method was used to study the drug delivery system which the PLGA-PEG as drug carrier and the drug of docetaxel as the drug model.The polymer PLGA₈-PEG₁₂2 self-assembled into spherical,columnar and spatial network with the increase of its concentration in aqueous solution,and then became layered.The results showed that the polymer micelles could be assembled into spheres in aqueous solution when the concentration of PLGA-PEG was 5%,the ratio of PEG to polymer was 60%,and the ratio of drug to polymer was 1:2.At this time,the block copolymer structure could cover more hydrophobic drug docetaxel.With the increase of drug content,the distribution of drug in the micelles was also located in the micelles and then filled up the core of micelles.?3?The polymer drug delivery systems that the drugs Doxorubicin and Alprostadil as drug models were simulated by computer though using dissipative particle dynamics simulation method in mesoscopic scale.The self-assembly morphologies of polymer drug system in aqueous solution changes with the change of ratio of polymer concentration and drug concentration.The two kinds of drugs were self-assembled into spheres at 5%polymer concentration,and the drugs were coated in the core of the spherical micelles.With the change of content of polymer and drug content,the self-assembly morphology also shows different morphologies.In conclusion,the drug loading process of several different drug loading systems were calculated by molecular simulation,which can provide guidances for experimental research.