Investigation of the performance of Fluorouracil and azathioprine anticancer drugs with SWNT and BNNT: Molecular and Quantum Mechanical Calculations
محورهای موضوعی : Theoritical chemistry
Fatemeh Moosavi
1
,
Neda Hasanzadeh
2
,
Hooriye Yahyaei
3
,
Ayeh Rayatzadeh
4
1 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran.
2 - Department of Chemistry, Ahvaz Branch, Islamic Azad University, Ahvaz, Iran
3 - Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
4 - Department of Chemistry, Ahvaz Branch, Islamic Azad university
کلید واژه: Pseudo Nucleotide Anticancer Drugs, Single-Wall Carbon Nanotubes (SWCNTs), Boron Nitride Nanotubes (BNNTs), Force Field, ,
چکیده مقاله :
This research investigated the interaction between two drugs fluorouracil (FLU) and azathioprine (AZA) (Pseudo Nucleotide Anticancer Drugs) with single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) using molecular mechanics and quantum mechanics computational methods. The Self-Consistent Reaction Field (SCRF) method was utilized as a model and DFT as an analytical tool to delve into the AZA and FLU correlations with SWCNTs and BNNTs in different solvents. Additionally, the study analyzed the impacts of temperature on the stability of molecular bonds during the experiment. Frontier Molecular Orbital (FMO) analysis was performed on the compounds at the B3LYP/6-31+G* level. The interaction between drugs in SWCNT and BNNT was investigated using molecular mechanics methods in AMBER, OPLS, CHARMM, and MM+ force fields. The results indicate that boron nitride nanotubes (BNNTs) and pharmaceuticals interact better, pointing to BNNTs as a potential drug delivery system for biological cells.
This research investigated the interaction between two drugs fluorouracil (FLU) and azathioprine (AZA) (Pseudo Nucleotide Anticancer Drugs) with single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) using molecular mechanics and quantum mechanics computational methods. The Self-Consistent Reaction Field (SCRF) method was utilized as a model and DFT as an analytical tool to delve into the AZA and FLU correlations with SWCNTs and BNNTs in different solvents. Additionally, the study analyzed the impacts of temperature on the stability of molecular bonds during the experiment. Frontier Molecular Orbital (FMO) analysis was performed on the compounds at the B3LYP/6-31+G* level. The interaction between drugs in SWCNT and BNNT was investigated using molecular mechanics methods in AMBER, OPLS, CHARMM, and MM+ force fields. The results indicate that boron nitride nanotubes (BNNTs) and pharmaceuticals interact better, pointing to BNNTs as a potential drug delivery system for biological cells.
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