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Computational Investigation of Zerumbone as an Inhibitor of TNF-alpha Using Molecular Dynamics and Molecular Docking Methods
Letters in Drug Design & Discovery ( IF 1 ) Pub Date : 2021-02-28 , DOI: 10.2174/1570180817999201110112221
Salam Pradeep Singh 1 , Khumukcham Nongalleima 1 , Ningthoujam Indrajit Singh 1 , Wahengbam Kabita Chanu 1 , Thiyam Ramsing Singh 2 , Chingakham Brajakisor Singh 1
Affiliation  

Background: There are several reports on the anti-cancer property of zerumbone, such as in breast, cervical and ovarian cancer. But the investigation of the actual protein target has been the least concerned and there are few reports on the inhibitory effect of zerumbone against specific cancer-causing proteins and enzymes. Therefore, further investigation is required at a much deeper molecular level.

Objective: This study aimed to determine the anti-proliferative activity of Zerumbone against cervical cancer cell and assess its TNF-α enzyme inhibitory action.

Methods: The investigation emphasized the anti-cancer activity of zerumbone against HeLa cells and its subsequent TNF-α assay. Furthermore, computational studies on Zerumbone as an inhibitor of TNF-α were carried out using computational techniques such as docking and MD simulations.

Results and Discussion: From the molecular docking analysis, it was observed and substantiated that the α,β-Unsaturated carbonyl scaffold is the main driving force for anti-cancer activity of zerumbone and inhibition of TNF-α.

Conclusion: Zerumbone might be a potent anti-cancer agent targeting the HeLa cancer cell lines and inhibiting the TNF-α enzyme.



中文翻译:

使用分子动力学和分子对接方法对Zerumbone作为TNF-α抑制剂的计算研究

背景:有许多关于泽仑骨的抗癌特性的报道,例如在乳腺癌,宫颈癌和卵巢癌中。但是,对实际蛋白质靶标的研究一直受到最少的关注,关于齐鲁骨酮对特定的致癌蛋白质和酶的抑制作用的报道很少。因此,需要在更深的分子水平上进行进一步的研究。

目的:本研究旨在确定Zerumbone对宫颈癌细胞的抗增殖活性,并评估其对TNF-α酶的抑制作用。

方法:研究强调了采鲁班骨对HeLa细胞的抗癌活性及其随后的TNF-α测定。此外,使用诸如对接和MD模拟之类的计算技术进行了对Zerumbone作为TNF-α抑制剂的计算研究。

结果与讨论:通过分子对接分析,发现并证实α,β-不饱和羰基支架是影响蛇骨酮抗肿瘤活性和抑制TNF-α的主要驱动力。

结论:Zerumbone可能是针对HeLa癌细胞系并抑制TNF-α酶的有效抗癌药。

更新日期:2021-04-19
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