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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >1,2,3-Triazolyl pyrazole derivatives as anti-cancer agents: biological evaluation and molecular docking
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1,2,3-Triazolyl pyrazole derivatives as anti-cancer agents: biological evaluation and molecular docking

机译：1,2,3-三唑基吡唑衍生物作为抗癌剂：生物学评估和分子对接

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A series of newcompounds3-{5-methyl-1-[2-methyl-3-(trifluoromethyl) phenyl/substituted phenyl]-1H-1,2,3-triazol- 4-yl}-1-(aryl)-1H-pyrazole-4-carbaldehydes(5a-n)wassynthesized by a Vilsmeier-Haackformylation reaction of 4- {(1E)-1-[2-(aryl) hydrazinylidene]ethyl}-5-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl/substituted phenyl]-1H- 1,2,3-triazole (4a-n) with Phosphorous oxychloride-DMF mixture. The newly synthesized compounds were elucidated by their spectral studies. Further, the in-vitro anti-cancer activities of the newly synthesized compounds(5a-n)were carried out against breast cancer cell lines MCF-7 and MDA-MB-231. The compounds 5c, 5f, 5g, 5j, 5m and 5n exhibits significant activities against both the cell lines MCF-7 and MDA-MB-231 with IC50 values in the range of 6.8-9.8 μM and 11.1-14.1 μM respectively. The anti-cancer results were further supported by the in-silico molecular docking studies for the inhibition of Epidermal growth factor receptor (EGFR) kinase (PDB ID: 2A91) and human estrogen receptor (PDB ID: 2IOK) respectively, showed minimum binding energies and good affinities towards the active pockets comparable with the standard drug Toremifene. Thus, they may be considered as good inhibitors of EGFR kinase domain (PDB ID: 2A91) and human estrogen receptor (PDB ID: 2IOK).
机译：一系列新化合物3- {5-甲基-1- [2-甲基-3-（三氟甲基）苯基/取代的苯基] -1H-1,2,3-三唑-4-基} -1-（芳基）-1H -吡唑-4-甲醛（5a-n）通过4-{（（1E）-1-[[2-（芳基）苯二甲亚基]乙基} -5-甲基-1- [2-甲基-]的Vilsmeier-Haackformylation反应合成3-（三氟甲基）苯基/取代的苯基] -1H-1,2,3-三唑（4a-n）与三氯氧磷-DMF的混合物。通过光谱研究阐明了新合成的化合物。此外，对乳腺癌细胞系MCF-7和MDA-MB-231进行了新合成的化合物（5a-n）的体外抗癌活性。化合物5c，5f，5g，5j，5m和5n对MCF-7和MDA-MB-231细胞系均表现出显着的活性，IC50值分别为6.8-9.8μM和11.1-14.1μM。该抗癌结果得到了计算机内分子对接研究的进一步支持，该研究分别抑制表皮生长因子受体（EGFR）激酶（PDB ID：2A91）和人雌激素受体（PDB ID：2IOK），显示出最低的结合能并具有与标准药物Toremifene相当的对活动口袋的亲和力。因此，它们可以被认为是EGFR激酶结构域（PDB ID：2A91）和人雌激素受体（PDB ID：2IOK）的良好抑制剂。

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