Poly(amidoamine)(PAMAM)dendrimers are widely studied as drug vectors due to their particular structure and excellent properties.Drug molecules can be loaded in the internal cavity of dendrimers or adsorbed on the surf...Poly(amidoamine)(PAMAM)dendrimers are widely studied as drug vectors due to their particular structure and excellent properties.Drug molecules can be loaded in the internal cavity of dendrimers or adsorbed on the surface.In 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)simulations.Several essential parameters of dendrimers as drug carriers are analyzed by combining experiments and MD simulations,including particle size,drug loading,drug release,and biocompatibility.The simulation of dendrimer@drug complexes demonstrates that many cavities are semi-open,and most drug molecules are not completely wrapped.The internal structure of PAMAM dendrimers became looser with more extended nuclei,which increased the non-covalent interactions between PAMAM dendrimers and drug molecules.The umbrella sampling simulations reveal that the change of binding energies between dendrimers and drug molecules is responsible for the variation in drug release rate.This study provides valuable enlightenment information for the drug loading/release of PAMAM dendrimers.展开更多
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)+5 种基金the China Postdoctoral Science Foundation(Grant No.2018M630752)the Postdoctoral Scientific Research Foundation of Qingdaothe 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。
文摘Poly(amidoamine)(PAMAM)dendrimers are widely studied as drug vectors due to their particular structure and excellent properties.Drug molecules can be loaded in the internal cavity of dendrimers or adsorbed on the surface.In 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)simulations.Several essential parameters of dendrimers as drug carriers are analyzed by combining experiments and MD simulations,including particle size,drug loading,drug release,and biocompatibility.The simulation of dendrimer@drug complexes demonstrates that many cavities are semi-open,and most drug molecules are not completely wrapped.The internal structure of PAMAM dendrimers became looser with more extended nuclei,which increased the non-covalent interactions between PAMAM dendrimers and drug molecules.The umbrella sampling simulations reveal that the change of binding energies between dendrimers and drug molecules is responsible for the variation in drug release rate.This study provides valuable enlightenment information for the drug loading/release of PAMAM dendrimers.
基金supported by the National Natural Science Foundation of China (51703105,21675091,and 21874078)Taishan Young Scholar Program of Shandong Province (tsqn20161027)+5 种基金the Natural Science Foundation of Shandong Province (ZR2017BEM012)the Major Science and Technology Innovation Project of Shandong Province (2018CXGC1407)the Key Research and Development Project of Shandong Province (2016GGX102028,2016GGX102039,and 2017GGX20111)China Postdoctoral Science Foundation (2018M630752)the Postdoctoral Scientific Research Foundation of Qingdaothe First Class Discipline Project of Shandong Province (22074072)。
基金supported by the National Natural Science Foundation of China (21874078 and 22074072)Taishan Young Scholar Program of Shandong Province (tsqn20161027)+2 种基金the Natural Science Foundation of Shandong Province (ZR2019BH032)the People’s Livelihood Science and Technology Project of Qingdao (166257nsh and 173378nsh)the First-Class Discipline Project of Shandong Province。
