Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and quantum mechanics calculation

• Published in: Journal of molecular graphics & modelling Vol. 88; pp. 11 - 22
• Main Authors: Kordzadeh, Azadeh, Amjad-Iranagh, Sepideh, Zarif, Mahdi, Modarress, Hamid
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.05.2019
• Subjects: Adsorption; Algorithms; Doxorubicin; Doxorubicin - chemistry; Drug Compounding; Drug loading; Functionalized CNT; Hydrogen-Ion Concentration; Molecular Conformation; Molecular dynamics; Molecular Dynamics Simulation; Nanotubes, Carbon - chemistry; Quantum Theory; Static Electricity; Molecular dynamics; Functionalized CNT; Drug loading; Doxorubicin
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2018.12.009

Adsorption of the drug doxorubicin (DOX) onto covalent functionalized carbon nanotubes (CNTs) as drug carriers was studied by employing molecular dynamics (MD) simulation. CNT was covalently functionalized by the chemical groups: amine, carboxyl and hydroxyl and the change in the electrostatic charge of CNT as a result of functionalization was investigated by quantum mechanics calculations. The drug adsorption onto the functionalized CNTs (f-CNT) was examined by analyzing the evaluated radial probability of the drug by MD simulation. Overall consideration of the results demonstrated that surface functionalization enhances the loading capacity of CNT for the drug encapsulation, also agglomeration of unprotonated drug molecules has increased encapsulation capacity. Analysis of the obtained results indicated that carboxyl and amine f-CNTs can act as a pH sensitive drug carrier where their protonation in acidic condition can decrease the electrostatic interactions of the loaded drug with the f-CNT and as a result can promote the drug release. [Display omitted] •Covalent fuctionalization of carbon nanotubes with carboxyl, hydroxyl and amine chemical groups.•Investigation loading of protonated and unprotonated drug Doxorubicin on functionalized carbon nanotubes.•Evaluating effect of pH on dissociation of functional groups and drug release.•Agglomeration of nonpolar unprotonated drug molecules has increased encapsulation capacity.