Two neoteric pyrazole compounds as potential anti-cancer agents: Synthesis, electronic structure, physico-chemical properties and docking analysis

The pyrazole derivatives, (E)-4-(2-(3-chlorophenyl)hydrazono)-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CPHMP) and 4-(2-(2,4,5-trichlorophenyl)hydrazinyl)-2,4-dihydro-3H-pyrazol-3-one (TCPHP) were synthesized and identified using LCMS (ESI-MS), C H N elemental and NMR analysis. Using FT-IR and FT-Raman spectra were recorded and compared with theoretically simulated spectra and found that both of them agrees with each other. The oscillator strength of CPHMP is sufficiently large which makes it an ideal candidate to use as a photo sensitizer in photo voltaic systems. First hyperpolarizabilities of CPHMP and TCPHP are 94.04 and 50.52 times that of urea. From the MEP plot the active sites are determined and C=0 group and NH moiety are the most electrophilic and nucleophilic regions for both the pyrazole derivatives. Docking studies propose that CPHMP and TCPHP might reveal negative response against human microsomal prostaglandin E synthase 1. (C) 2019 Elsevier B.V. All rights reserved.