Polycyclic Aromatic Compounds 2022
Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents
Aamal A. Al-Mutairi, Y. Shyma Mary, Y. Sheena Mary, Sreejit Soman, Hanan M. Hassan, Monirah A. Al-Alshaikh, Ali A. El-Emam
This study synthesises an adamantane-based triazole-thione, abbreviated AFT, and characterises it by spectroscopy both experimentally and computationally. Electrostatic potential maps and frontier orbital plots were used to describe its polarity and stability, picking out the thione group, methoxyphenyl ring and triazole as the most reactive sites, while the calculated solvation free energy in water indicated good aqueous solubility. After a drug-likeness assessment, molecular docking and molecular dynamics suggested the compound has inhibitory activity against a glutamate receptor treated here as a target for pain relief.
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Aamal A. Al-Mutairi, Y. Shyma Mary, Y. Sheena Mary, Sreejit Soman, Hanan M. Hassan, Monirah A. Al-Alshaikh, Ali A. El-Emam (2022) Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents. Polycyclic Aromatic Compounds. https://doi.org/10.1080/10406638.2022.2086274
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