The drug loading behavior of PAMAM dendrimer:Insights from experimental and simulation study

作     者：ZHOU LiPing LI JiaWei YU Bing ZHANG Jun HU Hao CONG HaiLin SHEN YouQing 

作者机构：Institute of Biomedical Materials and EngineeringCollege of Materials Science and EngineeringQingdao UniversityQingdao 266071China State Key Laboratory of Bio-Fibers and Eco-TextilesQingdao UniversityQingdao 266071China Beijing Key Laboratory for Bioengineering and Sensing TechnologySchool of Chemistry and Biological EngineeringUniversity of Science and Technology BeijingBeijing 100083China School of Materials Science and EngineeringChina University of PetroleumQingdao 266580China Center for Bionanoengineering and Key Laboratory of Biomass Chemical Engineering of Ministry of EducationCollege of Chemical and Biological EngineeringZhejiang UniversityHangzhou 310027China 

出 版 物：《Science China(Technological Sciences)》 (中国科学（技术科学英文版）)

年 卷 期：2023年第66卷第4期

页      面：1129-1140页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.21874078,22074072,and 22274083) the Taishan Young Scholar Program of Shandong Province(Grant No.tsqn20161027) the China Postdoctoral Science Foundation(Grant No.2018M630752) the Postdoctoral Scientific Research Foundation of Qingdao the Innovation and Development Joint Fund of Natural Science Foundation of Shandong Province(Grant No.ZR2022LZY022) the Science and Technology Planing Project of South District of Qingdao City(Grant No.2022-4-005-YY) the Exploration Project of the State Key Laboratory of Bio Fibers and EcoTextiles of Qingdao University(Grant No.TSKT202101) the High Level Discipline Project of Shandong Province 

主　　题：PAMAM dendrimer chemotherapy molecular dynamics simulation binding energies 

摘      要：Poly(amidoamine)(PAMAM)dendrimers are widely studied as drug vectors due to their particular structure and excellent *** molecules can be loaded in the internal cavity of dendrimers or adsorbed on the *** this paper,the interaction force and spatial configuration between PAMAM and several typical chemotherapy drugs(doxorubicin(DOX),paclitaxel(TAX),hydroxycamptothecin(HCPT))is studied by molecular dynamics(MD)*** essential parameters of dendrimers as drug carriers are analyzed by combining experiments and MD simulations,including particle size,drug loading,drug release,and *** simulation of dendrimer@drug complexes demonstrates that many cavities are semi-open,and most drug molecules are not completely *** internal structure of PAMAM dendrimers became looser with more extended nuclei,which increased the non-covalent interactions between PAMAM dendrimers and drug *** umbrella sampling simulations reveal that the change of binding energies between dendrimers and drug molecules is responsible for the variation in drug release *** study provides valuable enlightenment information for the drug loading/release of PAMAM dendrimers.