| With the development of the economy,global environmental pollution has become more serious,leading to a rising incidence of cancer.Cancer has become the strongest killer that threatens human health.Traditional anti-tumor drugs need to reach a certain blood concentration and be distributed throughout the body to produce a therapeutic effect.It is difficult to avoid side effects on the human body while being treated.Different from traditional drugs,targeted drugs can directly act on the pathogenic cells,which not only improves the utilization rate of drugs,but also avoids the toxic and side effects of drugs on the human body,and has become a research hotspot at home and abroad.Finding a suitable drug carrier is a prerequisite for designing highly effective targeted drugs.In recent years,due to its unique properties,fullerene C60 has shown broad application prospects in the field of biomedicine,and is considered a good drug carrier material.Based on the density functional theory,the drug loading capacity of fullerene C60 and heterogeneous fullerene MC59(M=B,Si,Al)in gas and water solvents was studied in detail,taking the anti-tumor drug hydroxyurea(HU)as an example.The main contents are as follows:Firstly,the geometry of B,Si and Al atoms instead of doped fullerene C60 is simulated and optimized,and its electronic properties are analyzed.The results show that the doping of B,Si,and Al atoms causes the carbon cage to deform to varying degrees.The three heterogeneous fullerene molecules are stretched out of the cage at the doped atoms,and the deformation of the AlC59 molecule is obvious higher than BC59 and SiC59 molecules.At the same time,the active site of the MC59 molecule and the possible adsorption site of the hydroxyurea molecule on the MC59 were studied.By analyzing the front-line molecular orbital and electrostatic potential map,it was found that the hydroxyurea molecule would preferentially adsorb to the M atom of MC59 through the O atom on the carbonyl group office.Second,the interaction between the hydroxyurea molecule and fullerene C60 was studied.The results show that the hydroxyurea molecule is adsorbed above the C atom of C60 through the H atom in its hydroxyl group.In the HU-C60 composite,the bond length of the C-H bond is 2.240 A,and the adsorption energy of the hydroxyurea molecule on the C60 in the gas phase and water solvent is-0.271 eV and-0.163 eV,respectively.The larger bond length and weaker adsorption energy indicate that the interaction between the hydroxyurea molecule and C60 is weak,which is not conducive to the transport of drugs in the human body.Finally,the interaction between the hydroxyurea molecule and the heterogeneous fullerene MC59(M=B,Si,Al)was studied.It is found that there is obvious charge transfer between hydroxyurea and heterofullerenes,and the adsorption energy of hydroxyurea on three heterofullerenes is higher than 1 eV(AlC59 has the highest adsorption energy),which indicates that there is a strong interaction between them.Further,through the sensitivity analysis of C60 and MC59,it is found that the sensitivity of MC59 is much higher than that of C60,and BC59 molecule has the highest sensitivity.In addition,by comparing the solvation energy of C60 and MC59,it is found that MC59 has greater solubility in water.Taking all factors into consideration,we know that the MC59 molecule is more suitable as a drug carrier for hydroxyurea than the C60 molecule,and among the three heterofullerenes,AlC59 has the highest adsorption energy and moderate sensitivity,and is the most suitable drug carrier material. |
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