Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

Due to the industrial and biological importance of pyrazole derivatives, an extensive quantum chemical study on N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide was carried out. The theoretical ground state geometry and electronic structure of the title molecule were optimized by DFT/B3LYP/6-311G++(d,p) method and compared with those of the crystal data. Conformational analysis was conducted in order to locate all possible conformations of the title compound, followed by investigation of local reactivity properties by MEP and ALIE surfaces. HOMO-and LUMO have been plotted and analyzed in order to describe the chemical reactivity of the molecule. Further, reactive properties via autoxidation and hydrolysis mechanisms have been assessed through calculations of bond dissociation energies and radial distribution functions. Docking results confirmed that the compound was a potential inhibitor of CDK2s and were in agreement with the previous reported studies.189