A theoretical study of the stability of Alkylating Agent drug Chlorambucil with carbon nanotubes and boron nitride nanotubes: Quantum Mechanics/Molecular Mechanics (QM/MM) Methods

Subject Areas : Research On Surface Engineering and Nanomaterials Science

Mohammad Hassan Jamshidi ¹ ( Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran )
Neda Hasanzadeh ² ( Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran )
Hooriye Yahyaei ³ ( Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran )
Amir Bahrami ⁴ ( Department of Physics, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran. )

Received: 2023-07-11 Accepted : 2023-09-13 Published : 2024-02-04

Keywords: Quantum Mechanics (QM), Molecular Mechanics (MM), Chlorambucil, Alkylating Agent, Single-Wall carbon nanotubes (SWCNTs), Boron Nitride nanotubes (BNNTs). ,

Abstract :

Nanotubes serve as a means to reduce the side effects of chemotherapy drugs and facilitate more efficient drug delivery to target tissues. This study focuses on two types of nanocarriers: single-walled carbon nanotubes and boron nitride nanotubes, each of which carries a drug with an alkylating agent: chlorambucil. This research investigates the stability of these carriers at different temperatures and solvent conditions. Using quantum mechanical calculation methods, the interaction between the anticancer medicinal compounds chlorambucil with two nanocarriers (carbon nanotubes and boron nitride nanotubes) was investigated in a range of temperatures and different solvent environments. Checking the thermodynamic parameters through molecular mechanics calculations, the hardness, polarity, Gibbs free energy parameters, as well as the HOMO and LUMO gap of the compounds were calculated. Also, using molecular mechanics calculations, optimal force fields and lowest energy states were determined in each solvent. The findings of this research are promising for the development of targeted drug delivery systems and the preservation of these vital medicinal compounds.

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