Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors
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A series of pyrazoline derivatives were synthesized and their structures have been characterized by IR, 1H NMR, 13C NMR, mass spectral and elemental analysis. The novel compounds were designed as Mycobacterium tuberculosis shikimate kinase (MtSK) 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.
KeywordsPyrazolines Antitubercular activity Mycobacterium tuberculosis Shikimate Kinase
The authors are thankful to Nitte University, Mangalore for the financial support. Also acknowledge NGSM Institute of Pharmaceutical Sciences, Mangalore for providing the facilities. We also thank Maratha Mandal Dental College, Belguam for providing facilities for antitubercular activity tests. Director, SAIF, Indian Institute of Science, Bangalore, India, and Director, CSRI, Lucknow, India for NMR and mass spectral analysis.
Compliance with ethical standards
Conflict of interest
The authors declare that they have no competing interests.
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