Recent studies have reported that phthalates are capable of causing mutations and other changes in the genetic material. This study aimed to investigate the molecular interactions between phthalate di(2-ethylhexyl) phthalate (DEHP) and its metabolites monobutyl phthalate (MBP) and monoethyl
phthalate (MEP), interacting with DNA. The research was conducted using molecular modeling techniques such as molecular docking and molecular dynamics simulations. Molecular docking revealed that the DEHP, MBP, and MEP are able to establish hydrogen interactions with various nucleotide bases.
Molecular dynamics simulations revealed that these molecules interacted with the DNA, and the binding free energy results demonstrated that the DNA-ligand interaction has favorable free energy. The values for free binding energy were as follows: DNA–DEHP, –21.66 kcal/mol; DNA–MBP,
–17.29 kcal/mol; and DNA–MEP, –20.13 kcal/mol. For these three systems, the contributions of van der Waals, electrostatic, and nonpolar solvation energy were favorable for the interaction. The van der Waals interactions contributed the major energy to the intercalation of
the binders.
We perform behavioral analysis of natural gas and SYNGAS molecules interacting with a carbon nanotube at an initial simulation temperature of 300 K, and under a uniform electric field, as a gas sensor system using molecular dynamics. Each gas molecule was relaxed for 50 ps outside the
carbon nanotube, describing each possible arrangement. A constant external electric field was applied longitudinally to this system, along the length of the carbon nanotube, promoting an evanescent effect, capable of trapping each gas molecule by spinning around it. The electric field intensities
were from a range of 10–8 a.u. to 10–1 a.u. were performed, and mean orbit radii and thermodynamic properties were estimated. The results indicate that an external uniform electric field and van der Waals interactions in a carbon-derived nanotube are sufficient
to create an evanescent field of attractive potential, presenting it as a practical system for detecting through temperature and ray analysis, of the GN molecules and the SYNGAS.
Molecules used in the synthesis of illicit drugs, such as amphetamine, methamphetamine and 3,4-methylenedioxymethamphetamine which were studied in order to provide parameters to do their identification. Thus, Raman and Infrared spectra were calculated taking into account the polarizable
continuum model and considering different solvents (water, toluene, acetone, chloroform and ethanol) at 298.15 K and 1 atm. The assignment of the normal modes of vibrations of these molecules was made. All calculations were carried out by quantum methods based on DFT with B3LYP hybrid functional
and 6-311++g(d. p) basis set available in the Gaussian G03 program package. These informations can be helpful as a forensic data.
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