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Youri Oh Hoyong Jung Hyejin Kim Jihyun Baek Joonhong Jun Hyunwook Cho Daseul Im Jung-Mi Hah 《International journal of molecular sciences》2021,22(8)
Polo-like kinase 1 (PLK1) plays an important role in cell cycle progression and proliferation in cancer cells. PLK1 also contributes to anticancer drug resistance and is a valuable target in anticancer therapeutics. To identify additional effective PLK1 inhibitors, we performed QSAR studies of two series of known PLK1 inhibitors and proposed a new structure based on a hybridized 3D-QSAR model. Given the hybridized 3D-QSAR models, we designed and synthesized 4-benzyloxy-1-(2-arylaminopyridin-4-yl)-1H-pyrazole-3-carboxamides, and we inspected its inhibitory activities to identify novel PLK1 inhibitors with decent potency and selectivity. 相似文献
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Habibullah Khalilullah Deepak K. Agarwal Mohamed J. Ahsan Surender S. Jadav Hamdoon A. Mohammed Masood Alam Khan Salman A. A. Mohammed Riaz Khan 《International journal of molecular sciences》2022,23(12)
Newly designed series of indole-containing pyrazole analogs, pyrazolinylindoles, were synthesized, and their structures were confirmed based on the spectral data of the 1H NMR, 13C NMR, and HR-MS analyses. Preliminary anti-cancer activity testings were carried out by the National Cancer Institute, United States of America (NCI, USA). Compounds HD02, HD05, and HD12 demonstrated remarkable cytotoxic activities against nine categories of cancer types based cell line panels which included leukemia, colon, breast, melanoma, lungs, renal, prostate, CNS, and ovarian cancer cell lines. The highest cytotoxic effects were exhibited by the compounds HD02 [1-(5-(1-H-indol-3-yl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenylethanone], HD05 [1-(3-(4-chlorophenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxyethanone], and HD12 [(3-(4-chlorophenyl)-5-(1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone] against some of the 56 types of NCI-based cell lines in different panels. Compound HD05 showed the maximum range of cancer cell growth inhibitions against all categories of the cell lines in all nine panels. On average, in comparison to the referral standard, imatinib, at a dose level of 10 µM, the HD05 showed significant activity against leukemia in the range of 78.76%, as compared to the imatinib at 9% of cancer cells’ growth inhibitions. Molecular docking simulation studies were performed in silico on the epidermal growth factor receptor (EGFR) tyrosine kinase, in order to validate the activity. 相似文献
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周晓霞 《吉林化工学院学报》2009,26(1):31-33
以四种不同的酮类化合物及草酸二乙酯为原料,设计合成了四种3(5)-取代-1H-吡唑甲酸化合物,通过IR及^1H NMR对所合成的化合物结构进行了表征.化合物3a与金属铜离子配位,得到一个双核铜配合物晶体,该晶体属三斜晶系,空间群为P-1,晶胞参数为a=7.082(8)A,b=9.156(10)A,c=25.86(3)A,a=97.088(19)°,β=92.024(18)°,γ=112.649(13)°,V=1529(3)A3,Z=4,Dc=1.597g/cm^3,配合物的晶体结构进一步确证了所合成化合物结构的准确性. 相似文献
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