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The study of force fields molecular mechanics and molecular quantum on the interaction with drugs of the alkylating agent with SWCNT-BNNT in different solvents and at different temperatures

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Title The study of force fields molecular mechanics and molecular quantum on the interaction with drugs of the alkylating agent with SWCNT-BNNT in different solvents and at different temperatures
 
Creator Hassan Jamshidi, Mohammad
Hasanzadeh, Neda
Yahyaei, Hooriye
Bahrami, Amir
 
Subject Quantum Monte Carlo (QMC)
Single-Wall carbon nanotubes (SWCNTs)
Boron Nitride nanotubes (BNNTs)
Alkylating agent, Force field
 
Description 80-93
The present study investigates the interaction between two alkylating agent drugs, cyclophosphamide (CP) and
mechlorethamine (MC), with Single-Wall carbon nanotubes (SWCNTs) and Boron Nitride nanotubes (BNNTs).
Calculations have been 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 have been investigated. Thermodynamic parameters, Frontier Molecular Orbitals (FMOs), and Total
Density of States (DOS) of the title compounds have been evaluated by using theoretical calculations. Moreover,
the interaction of CP and MC with SWCNTs and BNNTs have been 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 dielectric
constant. Studies show that the results of Monte Carlo, molecular mechanics, and quantum mechanics are consistent with
each other in terms of thermodynamic properties and conformer populations.
 
Date 2024-01-23T09:55:24Z
2024-01-23T09:55:24Z
2024-01
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/63218
https://doi.org/10.56042/ijc.v63i1.4441
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(01) [Jan 2024]