Using Au6 cluster and cyclooctaglycine model for gold nanoparticle(AuNP) and cyclic peptide(CP), twelve configurations for the functionalization of cyclic peptide-gold nanoparticle(CPAuNP) with gemcitabine(GEM) antica...Using Au6 cluster and cyclooctaglycine model for gold nanoparticle(AuNP) and cyclic peptide(CP), twelve configurations for the functionalization of cyclic peptide-gold nanoparticle(CPAuNP) with gemcitabine(GEM) anticancer drug were investigated(CPAuNP/GEM1-12). Structural and electronic properties have been studied in gas phase and aqueous solution at M06-2 X/6-31 g(d,p). The energetic stability of CPAuNP/GEM1-12 was confirmed by the calculation of binding energies. Since the solubility of drug, CP and AuNP increases in CPAuNP/GEM1-12, cyclic peptide-gold nanoparticle could be used as an appropriate drug delivery system. Quantum molecular descriptors such as electrophilicity power and global hardness demonstrated that the reactivity of CP and GEM drug increases in CPAuNP/GEM1-12 configurations. The AIM analysis for CPAuNP/GEM1-12 indicated that the Au-L(L = H, O, F, C, N) interactions and intermolecular hydrogen bonds play important roles in this drug delivery system. All Au-Au and some of Au-L interactions are related to medium interactions. The most stable configurations are those in which GEM drug is parallel to the CPAuNP and interacts simultaneously with AuNP and CP.展开更多
文摘Using Au6 cluster and cyclooctaglycine model for gold nanoparticle(AuNP) and cyclic peptide(CP), twelve configurations for the functionalization of cyclic peptide-gold nanoparticle(CPAuNP) with gemcitabine(GEM) anticancer drug were investigated(CPAuNP/GEM1-12). Structural and electronic properties have been studied in gas phase and aqueous solution at M06-2 X/6-31 g(d,p). The energetic stability of CPAuNP/GEM1-12 was confirmed by the calculation of binding energies. Since the solubility of drug, CP and AuNP increases in CPAuNP/GEM1-12, cyclic peptide-gold nanoparticle could be used as an appropriate drug delivery system. Quantum molecular descriptors such as electrophilicity power and global hardness demonstrated that the reactivity of CP and GEM drug increases in CPAuNP/GEM1-12 configurations. The AIM analysis for CPAuNP/GEM1-12 indicated that the Au-L(L = H, O, F, C, N) interactions and intermolecular hydrogen bonds play important roles in this drug delivery system. All Au-Au and some of Au-L interactions are related to medium interactions. The most stable configurations are those in which GEM drug is parallel to the CPAuNP and interacts simultaneously with AuNP and CP.
