Non covalent interactions analysis and spectroscopic characterization combined with molecular docking study of N?-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide

The structure, spectroscopic features, and pharmaceutical effect of N?-(4-Methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide (MBPPC) has been studied by DFT modeling, X-ray diffraction, FT-IR, 1 H 13 C NMR, molecular docking investigation. Molecular structure analysis was carried out using calculation. Then, the low RMSD value indicates good agreement between calculated observed data. In order to understand electronic charge transition, electron difference density technical performed. NMR spectra were recorded in region 0–15 5–225 ppm, respectively, FT-IR spectrum MBPPC obtained from 4000 500 cm ?1 . Electronic characteristics achieved at level B3LYP/6-311+G(2d,p). Inter intramolecular interactions are discussed topological (AIM, RDG) Hirshfeld surface analyses. TD-DFT calculations conducted reveal orbital based reactivity nonlinear optical features up third order. addition, thanks broad biological field compounds on pyrazole hydrazone groups, title compound study their clinical activities. Docking simulation shows potential against Vibrio cholera, Mycobacterium tuberculosis, estrogen receptor.