Synthesis anticancer evaluation and molecular docking studies of Amide derivatives of Oxazole-Pyrimidine-1,3,4-Thiadiazole analogues

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2023-10-01 DOI:10.1016/j.cdc.2023.101071

Madhu Raju Veeraboina , Veeranjaneyulu Pattabi , Nalla Somaiah , Srinivasu Navuluri , Naveen Mulakayala

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引用次数: 1

Abstract

A new library of amide derivatives of oxazole-pyrimidine-1,3,4-thiadiazoles (11a-j) was conceived and developed, with their chemical structures validated by ¹HNMR, ¹³CNMR, and mass spectral analysis. Additionally, all compounds were tested for preliminary anticancer activity against four human cancer cell lines: prostate cancer (PC3&DU-145), lung cancer (A549) and breast cancer (MCF-7) using the MTT assay, with the well-known anticancer medication etoposide serving as the reference agent. The majority of the compounds demonstrated superior to moderate anticancer effects when compared to the reference medication. Compounds 11a, 11b, 11c, 11d, and 11e performed particularly well. Compound 11a, in particular, had better activity. In addition, molecular docking studies were conducted for all synthesized compounds (11a-j) against the cancer target proteins EGFR kinase (PDB ID: 4HJO) and HER2 (PDB ID: 3PP0) and results indicated that 11a and 11b have strong binding interactions with the receptor.

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恶唑-嘧啶-1,3,4-噻二唑类似物酰胺衍生物的合成、抗癌评价及分子对接研究

建立了一个新的恶唑-嘧啶-1,3,4-噻二唑(11a-j)酰胺衍生物文库，并通过1HNMR、13CNMR和质谱分析对其化学结构进行了验证。此外，使用MTT法测试了所有化合物对四种人类癌细胞系的初步抗癌活性:前列腺癌(pc3;DU-145)，肺癌(A549)和乳腺癌(MCF-7)，以著名的抗癌药物依托opo苷作为参比剂。与参考药物相比，大多数化合物显示出优于中等的抗癌效果。化合物11a、11b、11c、11d和11e表现特别好。特别是化合物11a，具有较好的活性。此外，我们对所有合成的化合物(11a-j)对肿瘤靶蛋白EGFR激酶(PDB ID: 4HJO)和HER2 (PDB ID: 3PP0)进行了分子对接研究，结果表明11a和11b与受体有很强的结合相互作用。

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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