Molecular dynamics simulation of doxorubicin adsorption on a bundle of functionalized CNT

Abstract

In this study, molecular dynamics simulation is used to investigate the adsorption of an anticancer drug, doxorubicin, on bundles of functionalized single-walled carbon nanotubes (SWNTs) in an aqueous solution. Carboxylic group has been selected as the functional group. Molecular dynamics (MD) simulations are performed for both separated systems containing a SWNT bundle and a functionalized carbon nanotube bundle, and results are compared with existing experimental data. MD results show that doxorubicin can be adsorbed on CNTs using different methods such as entrapment within CNT bundle, attachment to the side wall of the CNT, and adsorption on the CNT inner cavity. For functionalized CNT, the adsorption of drugs on the functional groups is essential for predicting the enhancement of drug loading on the functionalized nanotubes. Furthermore, the adsorption behavior of doxorubicin on CNTs is fitted with Langmuir and Freundlich isotherm models. The results show that Langmuir model can predict the adsorption behavior of doxorubicin on CNTs more accurately than Freundlich model does. As predicted by this isotherm model, the adsorption process of doxorubicin on CNTs is relatively difficult, but it can be improved by increasing the functional groups on the CNTs surface.

Functionalization of Single and Multi-Walled Carbon Nanotubes with Polypropylene Glycol Decorated Pyrrole for the Development of Doxorubicin Nano-Conveyors for Cancer Drug Delivery

“…Although some molecular dynamics (MD) studies upon DOX/SWCNT systems were already performed [ 50 , 51 , 52 , 53 , 54 , 55 ], to the best of our knowledge, this is the first one that takes in consideration even a DOX/MWCNT system and, in particular, the use of opportunely reduced systems which reflects the actual diameter of the CNTs employed for the reported experiments and the CNT/PPGP/DOX ratios obtained from the experimentally observed weight percentages. So, we built four supramolecular systems named SSy1–4 corresponding to the complexes SWCNT/PPGP s /DOX, SWCNT/PPGP c /DOX, and MWCNT/PPGP s /DOX, MWCNT/PPGP c /DOX, respectively, and submitted each of them to 100 ns MD simulations.…”

Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery

“…Carbon Dots - (Erimban and Daschakraborty, 2020) Carbon Nanotubes - (Panczyk et al, 2013(Panczyk et al, , 2020Izadyar et al, 2016;Li et al, 2016a;Rungrotmongkol and Poo-arporn, 2016;Hashemzadeh and Raissi, 2017;Kamel et al, 2017;Wolski et al, 2017aWolski et al, , 2018Wolski et al, , 2020Wolski et al, , 2019Zaboli and Raissi, 2017;Karnati and Wang, 2018;Kavyani et al, 2018a,b;Zhang et al, 2018;Contreras et al, 2019;Dehneshin et al, 2019;Mortazavifar et al, 2019;Kordzadeh et al, 2019;Ghadri et al, 2020;Maleki et al, 2020;Pakdel et al, 2020;Pennetta et al, 2020) Dendrimers - (Kojima et al, 2000;Lee et al, 2002Maiti and Bagchi, 2006;Lee and Larson, 2008Vasumathi and Maiti, 2010;Nandy and Maiti, 2011;Huynh et al, 2012;Nandy et al, 2012Nandy et al, , 2013Jain et al, 2013Jain et al, , 2016Kłos and Sommer, 2013;Tian and Ma, 2013;Tu et al, 2013;Martinho et al, 2014;Wen et al, 2014;Jiang et al, 2015;…”

“…(1) behavior of the nanoparticle in the bloodstream and the protective polymer corona, (2) drug loading and release and (3) nanoparticle interaction with lipid membranes and entry into the cell. We would like to here alert the reader to the fact that there are other reviews of aspects of the use of computational Drugs, theirs applications, and references 5-flouracil -anti-cancer drug (Barraza et al, 2015;Kacar, 2019) Albendazole -anti-worm drug (Rodríguez-Hidalgo et al, 2011) Amphotercin B -antifungal drugs (Mobasheri et al, 2016) Anakinra -used in arthritis therapy (Liebner et al, 2014) Camptothecin -chemotherapy agent (Ansari et al, 2018;Alinejad et al, 2020) Carmustine -chemotherapy agent (Wolski et al, 2017a;Mortazavifar et al, 2019) Chlortetracycline -antibiotic (Dowlatabadi et al, 2019) Cisplatin -chemotherapy agent (Panczyk et al, 2013) Curcurbitacin drug families (Patel et al, 2010a) Cyclosporine -immunosuppressant (Tokarský et al, 2011) Dicolofenac -anti-inflammatory agents (Karjiban et al, 2012) Doxorubicin -chemotherapy agent (Guo et al, 2010(Guo et al, , 2012bYang et al, 2012;Yang C. et al, 2019;Yang Y.-L. et al, 2019;Zhang et al, 2012Zhang et al, , 2014Zhang et al, , 2018Nie et al, 2013;Shan et al, 2014;Izadyar et al, 2016;Rungrotmongkol and Poo-arporn, 2016;Wolski et al, 2017bWolski et al, , 2018Wolski et al, , 2019Hu et al, 2017;Mousavi et al, 2018;Kordzadeh et al, 2019;Alinejad et al, 2020;Exner and Ivanova, 2020;…”

Carbon Nanotubes-Doxorubicin Conjugates Molecular Dynamics and Bio-inspired Approaches for Clinical Toxicology

“…Using atomic force microscopy (AFM) and spin tunneling microscopy (STM) it was observed that the DOX formed stable conglomerates on the walls of the nanotube in such a way that it was possible to observe protrusions and depressions that account for the ability of the DOX to selfassemble [25]. Several studies have theoretically investigated the interactions DOX-CNT for regular nanotubes (without defects) [7,[26][27][28]. The best interactions, mainly π-π stacking and hydrophobic, are established when the DOX is encapsulated inside the nanotube and not adsorbed on its surface.…”