Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents

Abstract

3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methyoxyphenyl)piprazin-1yl]-methyl}-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.