Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors

A series of pyrazoline derivatives were synthesized and their structures have been characterized by IR, 1 H NMR, 13 C NMR, mass spectral and elemental analysis. The novel compounds were designed as Mycobacterium tuberculosis shikimate kinase ( Mt SK) inhibitors based on docking studies using Sybyl-X...

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Bibliographic Details
Published in:Medicinal chemistry research 2018-02, Vol.27 (2), p.546-559
Main Authors: P. James, Jainey, Ishwar Bhat, K., More, Uttam A., Joshi, Shrinivas D.
Format: Article
Language:English
Subjects:
Biochemistry
Biomedical and Life Sciences
Biomedicine
Cell Biology
Cell lines
Chemical synthesis
Cytotoxicity
Derivatives
Docking
Infrared radiation
Inhibitors
Molecular modelling
NMR
Nuclear magnetic resonance
Original Research
Pharmacology/Toxicology
Shikimate kinase
Tuberculosis
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Summary:A series of pyrazoline derivatives were synthesized and their structures have been characterized by IR, 1 H NMR, 13 C NMR, mass spectral and elemental analysis. The novel compounds were designed as Mycobacterium tuberculosis shikimate kinase ( Mt SK) inhibitors based on docking studies using Sybyl-X 2.0 software. In silico ADMET predictions revealed that all compounds had minimal toxic effects and had good absorption as well as solubility characteristics. Thus these compounds may serve as potential lead compound for developing new anti-tubercular drug.Among the tested compounds 4c, 5b, and 6a exhibited promising antitubercular activity. Additional, some compounds were also evaluated for their cytotoxic activity against EAC cell lines using the tryphan blue exclusion method.
ISSN:1054-2523
1554-8120
DOI:10.1007/s00044-017-2081-9