An exploration of efficiency of proposed drug delivery system including BNNT, C48N12, and TMZ in treating of glioblastoma through classical molecular dynamics

S Ghazarian and Z Kalantar and SM Hashemianzadeh, JOURNAL OF MOLECULAR LIQUIDS, 379, 121625 (2023).

DOI: 10.1016/j.molliq.2023.121625

In the present study, density functional theory (DFT) and classical molecular dynamics (MD) simulation were applied to introduce a viable drug delivery system including, Temozolomide (TMZ) as drug, boron nitride nanotube (BNNT) as nanocarrier, and C48N12 as drug releasing agent to better glioblastoma treatment. In order to clarify the capability of introduced drug delivery system encountering various challenges, a prototype of bilayer cell membrane was considered in calculations. To achieve reliable results, simulations were carried out using CHARMM and Tersoff potential through the hybrid pair style under designed in vitro environment. Results showed that the drug binds both inside and outside of BNNT, however inside state more stable in term of energy. Moreover, obtained data reveals that TMZ encapsulation inside BNNT as well as appropriate capacity of nanotube for drug act like barrier against TMZ hydrolysis inside BNNT. Although, the related BNNT have capacity of 30 molecules of TMZ, but zeta potential estimation demonstrated that the stability of drug delivery system decreases with increasing of number of encapsulated drugs. Also, the obtained data reveals that the C48N12 is a proper drug releasing agent for TMZ in lower numbers of encapsulated TMZ. However, the releasing process encounters serious challenge with increasing the number of drugs into BNNT because of interaction between encapsulated drugs such as hydrogen bonding. Finally competitive assessment in term of TMZ adsorption showed that the prototype bilayer cell membranes will complete releasing process due to more interaction between TMZ and membrane in comparison with BNNT-12C48N12 complex.(c) 2023 Elsevier B.V. All rights reserved.

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