title: Molecular dynamics study on DNA nanotubes as drug delivery vehicle for anticancer drugs.
abstract: In recent years, self-assembled DNA nanotubes have emerged as a type of nano-biomaterials with great potential for biomedical applications. To develop universal nanocarriers for smart and targeted drug delivery from DNA nanotubes, the understanding of interaction mechanism between DNA nanotubes and drugs is essential. In this study, the interactions between anti-cancer drugs and DNA nanotubes were investigated via molecular dynamics simulation. Our simulation results demonstrated that the DNA nanotubes could serve as a good drug delivery material by absorption of anti-cancer drugs with π-π interactions. At high concentration of anti-cancer drugs, most of the drugs could be absorbed by DNA nanotubes. Therefore, it could greatly decrease the aggregation of anti-cancer drugs in aqueous solution. In addition, the stability of DNA nanotubes could be improved with the absorption of anti-cancer drugs. These findings greatly enhance the understanding of the interaction mechanism of DNA nanotubes and anti-cancer drugs. Our study suggests that DNA nanotubes are promising delivery vehicles by strong absorption of anti-cancer drugs.
authors.affiliation: College of Life Information Science and Instrument Engineering, Hangzhou Dianzi University, Hangzhou, People's Republic of China. Electronic address: michael.lijunl@gmail.com.
authors.forename: Lijun
authors.initials: L
authors.lastname: Liang
authors.affiliation: School of Medicine, Hangzhou Normal University, Hangzhou 310016, People's Republic of China. Electronic address: shen.jiawei@hotmail.com.
authors.forename: Jia-Wei
authors.initials: JW
authors.lastname: Shen
authors.affiliation: Department of Chemistry, Zhejiang University, 310028, Hangzhou, People's Republic of China.
authors.forename: Qi
authors.initials: Q
authors.lastname: Wang
mesh_terms: D000970:Antineoplastic Agents / Q000008:administration & dosage*; D004247:DNA / Q000737:chemistry*; D004337:Drug Carriers / Q000737:chemistry; D016503:Drug Delivery Systems; D056004:Molecular Dynamics Simulation; D043942:Nanotubes / Q000737:chemistry*
chemical_list: D000970:Antineoplastic Agents; D004337:Drug Carriers; D004247:DNA
keywords: Anti-cancer drugs; Computational modeling; DNA nanotubes; Drug delivery; Molecular dynamics