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 - StemSkills Lab
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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

StemSkills Lab > Research > 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

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

  • August 10, 2026
  • Posted by: Stemskills Lab
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Journal of Molecular Structure · 2022 · Cited 4 times

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.

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