黑腹果蝇
对接(动物)
有机体
模式生物
计算生物学
生物
遗传学
基因
医学
护理部
作者
Aydın Ş Tunçbilek,Serap Yalçın Azarkan,Fahriye Sümer Ercan
出处
期刊:Current Computer - Aided Drug Design
[Bentham Science]
日期:2023-04-01
卷期号:19 (2): 81-93
标识
DOI:10.2174/1573409919666221031112223
摘要
Cucurbitacins are one of the most important components of Ecballium elaterium. Among the cucurbitacins, Cucurbitacin E was the first to be isolated. This study focused on screening the anticancer and insecticidal potential of Cucurbitacin E by the in-vitro, invivo, and in-silico methods.In the study, toxicity analysis of Cucurbitacin E was determined on HeLa, Caco 2 cancer cell lines and D. melanogaster. While the expression levels of the BAD, BCL-2, AKT-1 and H-purine genes of cancer cell lines were determined, the CG15530, BUFFY, AKT-1 and Purine genes of D. melanogaster were determined by RT-PCR. Besides, molecular docking and dynamic properties of Cucurbitacin E with human and insectoid enzymes were presented in silico.The IC50 value of Cucurbitacin E in the HeLa ovarian and Caco 2 colon cancer cell lines was determined to be 42 ug/ml and 85 ug/ml, respectively. The LC50 and LC99 doses for fruit flies were determined to be 47,693 μg/ml and 133,251 μg/ml, respectively. Gene expression analysis revealed that Cucurbitacin E showed the greatest effect on Purine and AKT-1 genes in D. melanogaster. We analyzed all genes by Western blot but did not detect significant changes in genes other than H-purine. In silico studies revealed that the Purine protein of D. melanogaster had the highest bonding energy with Cucurbitacin E as a ligand. Similarly, Cucurbitacin E showed great affinity towards H-purine (-10.2 kcal/mol). Molecular dynamics simulation studies were also performed to determine the stability of the dynamic process.As a result of our in vivo, in vitro and bioinformatic analyzes, it has been seen that Cucurbitacin E is effective against the cancer types and model insects studied.
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