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- W4211109997 abstract "Pyrazole is one the most promising nitrogen containing chemical groups with pharmacological effects. The solvation effects, spectroscopic analysis and molecular dynamics (MD) simulations with reactivity analysis of 1-{3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4.5-dihydro-1H-pyrazol-1-yl}-butan-1-one (CPB) are reported. The solvation energies were calculated via solvation model based on density (SMD) model in solvents, all of the values obtained were negative, a comparison of the predicted values suggests that all solvents may be preferable for CPB solubilization except water. Root mean square fluctuations of the whole C-alpha atom of 5BST at a function of 100 ns time scale displayed less deviation indicating very stable and compact protein ligand complex." @default.
- W4211109997 created "2022-02-13" @default.
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- W4211109997 date "2022-04-01" @default.
- W4211109997 modified "2023-10-04" @default.
- W4211109997 title "Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations" @default.
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- W4211109997 doi "https://doi.org/10.1016/j.cplett.2022.139469" @default.
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