1yl]-methylg-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized
and spectroscopic investigations have been made experimentally and theoretically.
The electrostatic potential maps and frontier orbital visualizations
were used to comment of molecular polarity and stability in AFT. In AFT,
thione group, methoxyphenyl ring, and triazole are the strongest repulsion
and attractive reactive sites. The chemical descriptors in different solvents
and NLO properties are predicted. For different solvents and gas phase,
UV-vis theoretical spectra are being used to assess the electronic transition.
Solvation free energy in water (hydration free energy) indicates good solubility
of AFT in an aqueous medium, factor that corroborates the biological
activity, in as much as that bioorganic processes occur in aqueous
medium. Solvation produces a lowering of absorption in the UV-vis region.
After evaluating the drug likeness properties, the title compound was
examined for its analgesic activity by means of molecular docking and MD
simulations. The MD simulations and docking studies suggested inhibitory
activity against analgesic protein glutamate receptor.
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