Theoretical and experimental investigation of a pyrazole derivative- solvation effects, reactivity analysis and MD simulations

• Published in: Chemical physics letters Vol. 793; p. 139469
• Main Authors: Al-Otaibi, Jamelah S., Mary, Y.Sheena, Mary, Y.Shyma, Soman, Sreejit, Acharjee, Nivedita, B.Narayana
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.04.2022
• Subjects: DFT; MD simulations; Pyrazole; Solvation effects; MD simulations; DFT; Solvation effects; Pyrazole
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2022.139469

[Display omitted] •All solvents may be preferable for solubilization except water.•Reactivity of CPB changes with the dielectric constantof solvents directly affecting the reactivity indexes.•Compactness of the ligand bound protein complex and suggesting an equilibrated as well as converged structure. 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.