Synthesis, Characterization, and Anticancer Studies of Some Pyrazole‐Based Hybrid Heteroatomics,ChemistrySelect

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Synthesis, Characterization, and Anticancer Studies of Some Pyrazole‐Based Hybrid Heteroatomics
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-09-15 , DOI: 10.1002/slct.202002483
Sharanya Kuthyala ₁ , Sareen Sheikh ₂ , Ashwini Prabhu ₃ , P. D. Rekha ₃ , Nagaraja G. Karikannar ₁ , Madan K. Shankar ₄

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Defined with a dual‐mode of action, the hybrid molecule synthesis is an attractive strategy to endure the scientific challenges in drug discovery. Besides worthy development in cancer therapy, it is still a leading cause of death across the globe. Failure in terms of efficacy, selectivity and toxicity, the statistics of a potential drug to concrete the cancer is rather in bleak. In the present study, synthesized hybrid molecules were well characterized by spectroscopy techniques. The single‐crystal X‐ray crystallography study revealed the monoclinic crystal system of Dimethyl 1,4‐dihydro‐2,6‐dimethyl‐4‐(3‐(5‐methyl‐1‐phenyl‐1H‐pyrazol‐4‐yl)‐1H‐pyrazol‐4‐yl)pyridine‐3,5‐dicarboxylate (5 b) with spacegroup C2/c. MTT assay provided the anticancer property of the compounds Diethyl1,4‐dihydro‐3,5‐dimethyl‐4‐(3‐(5‐methyl‐1‐phenyl‐1H‐pyrazol‐4‐yl)‐1H‐pyrazol‐4‐yl)pyridine‐2,6‐dicarboxylate (5 a) and 5‐methyl‐1‐phenyl‐4‐(4‐(4,5‐diphenyl‐1H‐imidazol‐2‐yl)‐1H‐pyrazol‐3‐yl)‐1H‐pyrazole (6 a) against A549 cell lines with the IC₅₀ values of 42.79 μM and 55.13 μM respectively. The AO‐EB staining assay for cell death analysis confirmed the selective action of both 5 a and 6 a. Further, molecular docking confirmed the effective binding with cyclin‐dependent kinase (CDK2) protein, suggesting that the target compounds are remarkable inhibitors in dysregulating the CDK2 protein in cancer cells.

中文翻译：

某些基于吡唑的杂种杂原子的合成，表征和抗癌研究

具有双重作用模式的定义，杂合分子合成是一种可承受药物发现中科学挑战的有吸引力的策略。除了在癌症治疗方面值得发展外，它仍然是全球死亡的主要原因。就功效，选择性和毒性而言，用于治疗癌症的潜在药物的统计数据相当惨淡。在本研究中，合成的杂化分子通过光谱技术得到了很好的表征。X射线单晶晶体学研究揭示了二甲基1,4-二氢-2,6-二甲基-4-（3-（5-甲基-1-苯基-1H-吡唑-4-基）的单斜晶体系统）-1 H-吡唑-4-基）吡啶-3,5-二羧酸酯（5 b），空间组C 2 / c。MTT测定提供的化合物的抗癌性质Diethyl1,4二氢-3,5-二甲基-4-（3-（5-甲基-1-苯基-1- ħ吡唑-4-基）-1 ħ -吡唑4-基）吡啶-2,6-二羧酸酯（5 a）和5-甲基-1-苯基-4-（4-（4,5-二苯基-1 H-咪唑-2-基）-1H-吡唑3-yl）-1 H-吡唑（6 a）对A549细胞系的IC ₅₀值分别为42.79μM和55.13μM。在AO-EB染色测定细胞死亡分析确认两者的选择性作用5和6一个。此外，分子对接证实了与细胞周期蛋白依赖性激酶（CDK2）蛋白的有效结合，表明目标化合物是癌细胞中CDK2蛋白失调的显着抑制剂。

更新日期：2020-09-15

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