A QUANTUM MECHANICS AND MOLECULAR MECHANICS STUDY OF THE EFFECTS OF DIFFERENT SOLVENTS AND TEMPERATURES ON THE CONNECTIONS OF METHOTREXATE DERIVATIVES ANTICANCER DRUG TO NANOTUBES CARRIERS

In this study, the interactions of two effective derivatives methotrexate anticancer drug with Single-wall carbon nanotubes (SWNTs) and Boron nitride (BNNTs) in gas phase were investigated using DFT calculations. Through method, effects different solvents on interaction SWNTs BNNTs within Onsager self-consistent reaction field (SCRF) model, as well temperature stability between compounds various studied. Thermodynamic parameters, Frontier Molecular Orbitals (FMOs) Total Density States (DOS) title also studied theoretical properties structures such ionization potential (I), electron affinity (A), chemical hardness (η), electronic (μ) electrophilicity (ω) well. are more suitable carriers for L-MTX L-FMTX. Also, was examined via Amber, Opls, Charmm MM+ force fields through molecular mechanic (MM) method. The calculations carried out Monte Carlo simulation methods at temperatures. solvent media dielectric constants (water, DMSO, methanol, ethanol, CH2Cl2 DMF) aforementioned fields. field, which is an exclusive related to macromolecules, had lowest amount energy featured most stable form connection Methotrexate connected BNNTs. significant finding that respect both thermodynamic conformer populations, Mechanics-Quantum Mechanics results agreement.