Molecular docking and vibrational spectroscopy studies of (E)-N′-hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide

The experimental (FT-IR and Laser-Raman spectra) and theoretical (DFT studies) vibrational modes of (E)-N′-Hydroxy-1,3-diphenyl-4,5-dihydro-1H-pyrazole-5-carboximidamide were studied in detail. FT-IR and Laser-Raman data were collected in the range 4000-400 cm −1 and 4000-100 cm −1 , respectively in solid phase. Optimized structural parameters and frequency values were theoretically calculated using DFT/B3LYP and DFT/M06-2X chemical methods with 6–311++G (d,p) basis set by Gaussian 09W software. Theoretical frequency assignments and potential energy distributions (PED) analysis were performed by VEDA 4 program. With the optimized structures, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and clouds were obtained and evaluated. Additionally, molecular docking studies for potent pyruvate kinase activators (PDB codes: 4RPP, 4FXJ, 4QG6, 4WJ8) and previously used targets (PDB codes: 2QU5, 2W1G and 2VTO-three different cancers related proteins) were employed for docking by AutoDock Vina program considering Swiss-Target reports and related literature knowledge. © 2019 Elsevier B.V.