Molecular dynamics study on the encapsulation and release of anti-cancer drug doxorubicin by chitosan

Li, Jiachen; Ying, Shibo; Ren, Hao; Dai, Junhao; Zhang, Li; Liang, Lijun; Wang, Qi; Shen, Qiying; Shen, Jia-Wei

doi:10.1016/j.ijpharm.2020.119241

Cited by 52 publications

(27 citation statements)

References 35 publications

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“…Doxorubicin is another typical anticancer drug used in chemotherapy and is widely used in the treatment of lung cancer and breast cancer [33] . Although doxorubicin shows high antitumor activity, it attacks both normal cells and tumor cells due to its poor tumor selectivity [34] , [35] . In one study, nanosized self-aggregating hydrophobically modified glycol chitosan was synthesized by the chemical conjugation of doxorubicin to the backbone of glycol chitosan, and the results showed that this glycol chitosan loaded with doxorubicin effectively inhibited the growth of tumors in vivo, indicating the potential of this system as a carrier for hydrophobic drugs [6] .…”

Section: Introductionmentioning

confidence: 99%

Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin

Huang

Hsu

Chang

2022

Computational and Structural Biotechnology Journal

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Section: Introductionmentioning

confidence: 99%

Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin

Huang

Hsu

Chang

2022

Computational and Structural Biotechnology Journal

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“…However, in neutral conditions, the distance between the molecules is lower, and drug absorption is greater. In another study [ 35 ], the amount of SASA has been reported to be higher at higher pH values. So, the chitosan-based structure is more aggregated and condensed.…”

Section: Resultsmentioning

confidence: 97%

Loading and release of cancer chemotherapy drugs utilizing simultaneous temperature and pH-responsive nanohybrid

Dahri

Akbarialiabad

Jahromi

et al. 2021

BMC Pharmacol Toxicol

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Background Recently, the development of nanocarriers and the improvement of their biochemical properties have became of great importance. Single-walled carbon nanotubes (SWCNT) have many applications in drug delivery systems (DDS) as a common carbon-based structure. In the current work, the penetration, co-loading, and co-release of Doxorubicin (DOX) and Paclitaxel (PAX), as two cancer chemotherapy agents, were investigated using a novel modified copolymer with functionalized SWCNT. Results This study proposes a dual-responsive smart carrier that is sensitive to pH and temperature. The carrier consists of functionalized SWNT and Dimethyl acrylamide-trimethyl chitosan (DMAA-TMC) grafting on SWCNT. This suggested carrier was investigated by utilizing molecular simulations. Interaction energies between DOX, PAX, and carrier as well as the affinity of drugs to the nanocarrier were studied. The energy analysis of drug release and adsorption presented that DOX and PAX delivery using this carrier is selective and sensitive at healthy and cancerous conditions. The attraction of DMAA-TMC, as a biodegradable and biocompatible copolymer, with SWCNT showed that degradation mechanism in acidic environment deformed the copolymer. This leads to a smart release mechanism in an acidic cancerous tissue. Additionally, it improves hydrophilicity, optimum nano-particle size, and cell cytotoxicity concerns. Conclusions The simulation results manifested a significant contribution of DMAA-TMC in the adsorption and release of cancer chemotherapy drugs in normal and neoplastic tissues. The interaction of copolymer also improves the biocompatibility and biodegradability of the SWCNT. Smart drug delivery carrier can be a valuable nanohybrid for loading, transporting, and releasing of cancer chemotherapy drugs. Graphical abstract

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“…Therefore, for some years, computational studies have been mainly focused on some relevant aspects for the drug delivery field such as the permeation of a drug across a membrane bilayer by using simplified systems [18,[163][164][165] However, recent advances, as the computing by graphic processor units (GPU) and the availability of atomistic or coarse-grain force field, enables to investigate these systems accurately and in a reasonable time.…”

Section: Computational Chemistry In the Design Of Ddsmentioning

confidence: 99%

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

et al. 2020

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The early and late development of new anticancer drugs, small molecules or peptides can be slowed down by some issues such as poor selectivity for the target or poor ADME properties. Computer-aided drug design (CADD) and target drug delivery (TDD) techniques, although apparently far from each other, are two research fields that can give a significant contribution to overcome these problems. Their combination may provide mechanistic understanding resulting in a synergy that makes possible the rational design of novel anticancer based therapies. Herein, we aim to discuss selected applications, some also from our research experience, in the fields of anticancer small organic drugs and peptides.

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Molecular dynamics study on the encapsulation and release of anti-cancer drug doxorubicin by chitosan

Cited by 52 publications

References 35 publications

Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin

Molecular interaction mechanisms of glycol chitosan self-healing hydrogel as a drug delivery system for gemcitabine and doxorubicin

Loading and release of cancer chemotherapy drugs utilizing simultaneous temperature and pH-responsive nanohybrid

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

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