Publication
Title
Two neoteric pyrazole compounds as potential anti-cancer agents : synthesis, electronic structure, physico-chemical properties and docking analysis
Author
Abstract
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 CO 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.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2019
ISSN
0022-2860
Volume/pages
1181 (2019) , p. 455-466
ISI
000458612300050
Full text (Publisher's DOI)
Full text (open access)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 14.01.2019
Last edited 16.09.2021
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