期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1181, 期 -, 页码 599-612出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2019.01.014
关键词
DFT; Pyrazole; ALIE; RDF; Molecular docking
资金
- Schrodinger Inc. - Ministry of Education, Science and Technological Development of Serbia [III41017]
The synthesis of two pyrazole derivatives, 4-[2-(3-Chloro-2-methylphenyl)hydrazinylidene]-5-methyl-2,4-di hyd ro-3H-pyrazol-3-one (CPMHP-I )and 4- [2-(3-Chloro-4-flurophenyl) 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. (C) 2019 Elsevier B.V. All rights reserved.
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