Design, synthesis, in silico ADME, toxicity prediction, molecular docking studies of 1,2,4-oxadiazole incorporated indolizine-thiadiazole derivatives and their biological evaluation as anticancer agents

IF 2.1 3区化学 Q2 CHEMISTRY, ORGANIC

Tetrahedron Pub Date : 2025-05-10 DOI:10.1016/j.tet.2025.134709

Swarupa Ketha , Sudhakar Chithaluri , Shashikala Kethireddy , Laxminarayana Eppakayala , Yahya I. Asiri

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引用次数: 0

Abstract

A new library of 1,2,4-oxadiazole incorporated indolizine-thiadiazole derivatives (14a-j) have been developed and their structures were characterized by ¹HNMR, ¹³CNMR and mass spectral data. Further, all compounds were screened for their preliminary anticancer applications towards four human cancer cell lines such as A549 (lung cancer), MCF-7 (breast cancer), Colo-205 (Colon cancer) & A2780 (Ovarian cancer) by using MTT assay, and the well-known chemotherapeutic agent etoposide was used as positive control. The tested compounds showed remarkable anticancer effects on four above mentioned cell lines, ranging from 0.13 ± 0.067 μM to 6.63 ± 2.77 μM, as well as positive control showed values ranges from 0.13 ± 0.017 μM to 3.08 ± 0.135 μM, respectively. Among all the six derivatives 14a, 14b, 14c, 14d, 14i and 14j demonstrated strong anticancer activity. Particularly, one compound 14a displayed prominent activity.

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1,2,4-恶二唑结合吲哚嗪-噻二唑衍生物的设计、合成、硅ADME、毒性预测、分子对接研究及其抗癌生物学评价

建立了一个新的1,2,4-恶二唑类吲哚嗪-噻二唑衍生物（14a-j）文库，并通过1HNMR、13CNMR和质谱数据对其结构进行了表征。此外，所有化合物对四种人类癌细胞系如A549（肺癌）、MCF-7（乳腺癌）、Colo-205（结肠癌）和amp；采用MTT法检测A2780（卵巢癌），以知名化疗药物依托泊苷为阳性对照。化合物对上述4种细胞系的抑癌作用范围为0.13±0.067 μM ~ 6.63±2.77 μM，阳性对照的抑癌作用范围为0.13±0.017 μM ~ 3.08±0.135 μM。其中，14a、14b、14c、14d、14i和14j具有较强的抗癌活性。其中一种化合物14a表现出显著的活性。

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来源期刊

Tetrahedron 化学-有机化学

CiteScore

3.90

自引率

4.80%

发文量

439

审稿时长

34 days

期刊介绍： Tetrahedron publishes full accounts of research having outstanding significance in the broad field of organic chemistry and its related disciplines, such as organic materials and bio-organic chemistry. Regular papers in Tetrahedron are expected to represent detailed accounts of an original study having substantially greater scope and details than that found in a communication, as published in Tetrahedron Letters. Tetrahedron also publishes thematic collections of papers as special issues and ''Reports'', commissioned in-depth reviews providing a comprehensive overview of a research area.