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Five novel derivatives of 4-amino-1, 5-dimethyl-2-phenyl-2, 3-dihydro-1H-pyrazol-3-one (4-aminoantipyrine) were synthesized and structurally distinguished using computer assisted drug design and spectroscopic techniques. The structures of newly synthesized compounds (5a-e) are confirmed by elemental analysis, FTIR, H1 and C13 NMR, and MASS, Fluorescence spectral data. To understand the small molecule–receptor protein recognition theoretically molecular modeling Glide docking was performed. The compounds were screened for their in vitro cytotoxic activity against human cervical cancer cell line (SiHa) by MTT assay. Among the synthesized compounds (5a-e), the compound 5d and 5e exhibited highest activity. Compounds 5c, 5d, 5e exhibited promising anticancer activity with IC50 value of 9.89, 6.59, 6.19 µg/mL. Compounds 5a, 5c, 5d, 5e exhibited more than 90% cell lysis at concentration 100 µg/mL against SiHa cells. |
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