首页|Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations
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NSTL
Elsevier
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.
NSTL
Elsevier
