The study of Force Fields Molecular Mechanics and Molecular Quantum on the interaction with drugs of the Alkylating Agent with SWCNT- BNNT in Different Solvent and Temperature

Abstract

This study investigated the interaction between two alkylating agent drugs, cyclophosphamide (CP) and mechlorethamine (MC), with Single-Wall carbon nanotubes (SWCNTs) and Boron Nitride nanotubes (BNNTs). Calculations were performed by using methods of quantum mechanics and molecular mechanics. The effects of different solvents on the interaction of CP and MC with SWCNTs and BNNTs within the Onsager self-consistent reaction field (SCRF) model, as well as the effects of temperature on the stability of the interactions between the compounds in various solvents were investigated. Thermodynamic parameters, Frontier Molecular Orbitals (FMOs), and Total Density of States (DOS) of the title compounds were evaluated by using theoretical calculations. Moreover, the interaction of CP and MC with SWCNTs and BNNTs was examined through AMBER, OPLS, CHARMM, and MM+ force fields through the molecular mechanic (MM) method. The Monte Carlo simulation of CP and MC structures connected to carbon and boron nitride nanotubes in Water, Methanol, Ethanol, DMSO, and Chloroform solvents showed that Chloroform is the most stable solvent for simulation with the lowest energy, which is directly attributed to the dielectric constant. Studies showed that the results of Monte Carlo, molecular mechanics, and quantum mechanics are consistent with each other in terms of thermodynamic properties and conformer populations.