叶酸修饰的hBN(Ni)NS靶向递送卡莫司汀的DFT研究OA

To address the issues of poor stability and lack of targeting capability of the anticancer drug carmustine(BCNU),a metal-doped boron nitride nanocarrier targeting folate(FA)receptor was designed for the targeted delivery of BCNU.Furthermore,the targeted delivery mechanism of BCNU using FA-modified hydroxylated nickel-doped boron nitride nanosheets(FA-hBN(Ni)NS)was investigated.Using density functional theory(DFT)at the B3LYP/6-31+G(d,p)level,the geometric structures,adsorption energies,electronic properties,charge transfer,and QTAIM topological properties of the interaction between the FA-hBN(Ni)NS and BCNU were analyzed and compared with those of the unmodified hBN(Ni)NS.The results demonstrated that FA modification enhanced the drug-loading capacity of the carrier and significantly increased the dipole moment of the BCNU/FA-hBN(Ni)NS complex system,which effectively prevented agglomeration in liquid physiological environments.QTAIM analysis indicated that the interactions between the nanocarrier and the drug were exclusively closed-shell interactions,and that the Ni atom in the carrier formed a strong partially covalent interaction with the BCNU molecule.Furthermore,the adsorption process was accompanied by charge transfer from the carrier to the drug,leading to an alteration in the energy gap of the system and higher reactivity of the complex.This study confirms the feasibility of modified boron nitride nanomaterials for the targeted delivery of antitumor drugs and provides new insights into the design of novel inorganic nanodrug carriers.