Design and Synthesis of Oxazole-Linked Pyrazole Chalcone Derivatives: In-Vitro Anticancer Evaluation and In-Silico Molecular Docking Studies

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY ChemistrySelect Pub Date : 2023-12-01 DOI:10.1002/slct.202302395

Singamsetty Rangaswamy, Reddymasu Sreenivasulu, Mandava Bhuvan Tej, Vankayala Ramesh Babu, Ravi Kumar Kapavarapu, V. D. N. Kumar Abbaraju

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Abstract

A new series of oxazole linked pyrazole chalcone derivatives (9 a–j) has been developed, prepared and tested for in vitro anticancer activity against SiHa, A549, MCF-7, and Colo-205 cancer cell lines with etoposide employed as a positive control. The IC₅₀ values of the synthesized compounds vary from 0.01±0.0081 μM to 11.6±6.10 μM, while the IC₅₀ values of the positive control range from 0.14±0.017 μM to 3.11±0.11 μM, respectively. Six compounds such as 9 a, 9 b, 9 c, 9 d, 9 i, and 9 j have showed more potent activity than the others. Based on the docking simulations conducted on Human Topoisomerase II, it is evident that compounds 9 a, 9 b, 9 c, and 9 d exhibited superior binding affinity and interaction profiles compared to other compounds analyzed in this in silico study.

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恶唑-吡唑查尔酮衍生物的设计与合成:体外抗癌评价和硅分子对接研究

以依托泊苷为阳性对照，制备了一系列新的恶唑连接吡唑查尔酮衍生物(9a - j)，并对SiHa、A549、MCF-7和Colo-205癌细胞进行了体外抗癌活性测试。化合物的IC50值范围为0.01±0.0081 μM ~ 11.6±6.10 μM，阳性对照的IC50值范围为0.14±0.017 μM ~ 3.11±0.11 μM。9a、9b、9c、9d、9i和9j等6个化合物的活性较其他化合物强。基于对人类拓扑异构酶II的对接模拟，很明显，化合物9a、9b、9c和9d与本计算机研究中分析的其他化合物相比，具有更好的结合亲和力和相互作用谱。

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来源期刊

ChemistrySelect Chemistry-General Chemistry

CiteScore

3.30

自引率

4.80%

发文量

1809

审稿时长

1.6 months

期刊介绍： ChemistrySelect is the latest journal from ChemPubSoc Europe and Wiley-VCH. It offers researchers a quality society-owned journal in which to publish their work in all areas of chemistry. Manuscripts are evaluated by active researchers to ensure they add meaningfully to the scientific literature, and those accepted are processed quickly to ensure rapid online publication.