Journal of Molecular Structure 2022
Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Sreejit Soman
This study characterises an adamantane-based triazole-thione bearing a fluorophenyl ring and a phenylpiperazine group, combining experimental spectroscopy with density functional theory calculations. Reactivity analysis, molecular docking and molecular dynamics simulations are applied to examine how the compound behaves and binds.
Cite this paper
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, Nivedita Acharjee, Sreejit Soman (2022) Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations. Journal of Molecular Structure. https://doi.org/10.1016/j.molstruc.2022.134418
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