Quantum Chemical Studies of Host-guest Nanostructures of PAMAM Dendrimers in Drug Deliver

作     者：HAGHIGHI Fatemeh MORSALI Ali BOZORGMEHR Mohammad Reza BEYRAMABADI SAli HAGHIGHI Fatemeh;MORSALI Ali;BOZORGMEHR Mohammad Reza;BEYRAMABADI S.Ali

作者机构：Department of ChemistryMashhad BranchIslamic Azad UniversityMashhadIran Research Center for Animal Development Applied BiologyMashhad BranchIslamic Azad UniversityMashhad 917568Iran 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第5期

页      面：838-848页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 10[医学] 0702[理学-物理学] 

主　　题：DFT D-penicillamine hydrogen bonding nanomedicine poly(amidoamine)dendrimer 

摘      要：Using B3LYP and M06-2X functionals,eight noncovalent configurations for the adsorption of D-penicillamine drug(DPA)drug on poly(amidoamine)G0 generation dendrimer(PAMAMG0)carrier have been *** quantum molecular descriptors and the binding and solvation energies were examined in aqueous solution and gas *** binding energies demonstrated the energetic stability of non-bonded species(PAMAMG0/DPA1-8).The solvation energies showed that solubility of DPA rises in the vicinity of PAMAMG0 carrier which is a fundamental factor for applicability of a *** quantum molecular descriptors such as electrophilicity power and global hardness,the toxicity of DPA drug in the vicinity of PAMAMG0 carrier decreases and drug release is *** AIM analysis for all PAMAMG0/DPA1-8 structures indicated that the hydrogen and pseudo-hydrogen bonds play important roles in the functionalization of PAMAMG0 with DPA *** configuration in which DPA drug interacts simultaneously with two-NH2 functional groups of PAMAMG0 is the most stable configuration.