Abstract
•The solvation energies are decreasing as the dielectric constants of the solvent increases.•Triazole RCP shows high accumulation of electron density compared to the other rings in the molecule.•Compactness of the ligand bound protein complex, suggesting an equilibrated as well as converged structure.
An adamantane-thione derivative, 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione (ATT) is investigated experimentally and theoretically to predict its various chemical and electronic properties. The solvation energies are predicted in acetone, DMSO, ethanol and water and acetone is a better solvent due to high value of solvation energy. When compared to the gas phase, the chemical descriptors of ATT decreased in the solution phase. The adamantane cage breathing mode is assigned at 785 (theoretical) and 784 cm−1 (IR). Topological study of the atom in molecules (AIM) shows the ring critical points corresponding to the phenyl, pyrazine, triazole and 4-fluorophenyl rings.From molecular dynamics (MD) simulations, solvent accessible surface area (SASA) values are from 656 to 736 and 289 to 294 (Å2) for unbound and bound structures.
[Display omitted]