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Synthesis, Anticancer Activity, and Computational Studies of New Pyrazole Derivatives

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Abstract

new pyrazole derivatives were synthesized through a cyclization reaction of chalcones derivatives with hydrazine hydrate under acidic catalysis and characterization by different techniques. The MTT assay was used to examine the cytotoxic activity of the produced compounds against the tumor cell lines MCF-7 and MDA-MB-231. Morphological screening images by using the IC50 values of 2-[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]quinoline at various concentrations to the cancer cell lines MCF-7 and MDA-MB-231 were done. Molecular docking for the most active compound inside the active sites of the (PDB: 1M17) was done. The geometry optimization and reactivity descriptors, such as energy band gap (ΔE), chemical potential (μ), electronegativity (χ), chemical hardness (η), chemical softness (S), electrophilicity (ω), and least unoccupied molecular orbital (LUMO), were also analyzed using the DFT calculation performed using DFT/B3LYP/6-311+G(d,p). Additionally, a thorough in silico prediction of the compounds physicochemical ADME profile was completed.

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ACKNOWLEDGMENTS

The authors express gratitude to the University of Basra, Iraq, for providing the 1H and 13C NMR spectra.

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This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

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Authors and Affiliations

  1. Department of Chemistry, College of Education for Pure Sciences, University of Basrah, 61004, Basrah, Iraq

    A.-E. Khairulah, Z. Al Shuhaib, R. A. Alharis & K. A. Hussein

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  1. A.-E. Khairulah
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  2. Z. Al Shuhaib
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Khairulah, AE., Shuhaib, Z.A., Alharis, R.A. et al. Synthesis, Anticancer Activity, and Computational Studies of New Pyrazole Derivatives. Russ J Gen Chem 94, 719–728 (2024). https://doi.org/10.1134/S107036322403023X

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