Publication
Title
Synthesis and spectroscopic study of two new pyrazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential
Author
Abstract
The synthesis of two pyrazole derivatives, 4-[2-(3-Chloro-2-methylphenyl)hydrazinylidene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CPMHP-I)and 4-[2-(3-Chloro-4-fluorophenyl) hydrazinylidene]-5-methyl-2,4-dihydro-3H-pyrazol-3-one (CFHMP-II) and characterization by NMR, FT-Raman, FT-IR and elemental analysis are reported in this work. In this work several computational techniques are used to obtain information about reactive properties of two pyrazole derivatives, CPMHP-I and CFHMP-II. Computational approaches encompassed density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking. While DFT calculations enabled us to get different reactive properties of title molecules, MD simulations gave us an insight into the stability in water and indicated the possible choices for excipients. The downshift of NH stretching in the IR from the calculated wavenumber is due to hydrogen bonding supported by NBO analysis. The NH stretching modes in the VCD spectra are excellent markers. The docking output propose that CPMHP-I might shows inhibitory activity against human microsomal prostaglandin E synthase 1 and CFHMP-II might exhibit inhibitory activity against mycobacterium tuberculosis type II and can be developed as a new anti-TB drug.
Language
English
Source (journal)
Journal of molecular structure. - Amsterdam
Publication
Amsterdam : 2019
ISSN
0022-2860
Volume/pages
1181(2019), p. 599-612
ISI
000458612300064
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 16.07.2021
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