MD and DFT calculations on the structural variations of amino-cyclodextrin as a pH-sensitive carrier for smart carriage and release of Doxorubicin

Cyclodextrins have been widely employed as nanocarriers due to their unique structure and proper controlled drug delivery as well as nontoxicity, water solubility, and proper capacity to carry hydrophobic drugs. In addition, pH-sensitized compounds have found particular importance in the field of anticancer drug delivery. In this study, the structure of amino-beta-cyclodextrin was theoretically explored as a pH-sensitive and smart carrier for Doxorubicin anticancer drug. To this end, quantum chemical calculation methods and molecular dynamics (MD) simulations were applied on amino-beta-cyclodextrin to assess its ability to carry Doxorubicin anticancer drug. Quantum chemistry results indicated a deformation in the nanocarrier during protonation. Moreover, interaction energy and quantum molecular describers confirm the drug storage under non-protonated conditions and its release under protonation conditions. Hydrogen bonding, carrier-drug energy, and center of mass (COM) distances (obtained from MD simulation) also suggest drug carrying and releasing under non-protonated and protonated conditions, respectively. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Amino-beta-cyclodextrin was explored as a pH-sensitive and smart carrier for Doxorubicin anticancer drug in this study, showing the ability to carry and release the drug under non-protonated and protonated conditions. Quantum chemistry calculations and molecular dynamics simulations were used to assess the structure and drug-carrying capabilities of the nanocarrier.