EGCG通过靶向糖原合成酶激酶-3β活性影响头发再生:分子动力学研究

IF 2.6 4区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Hamid Raza Moqaddasi, Anshul Singh, Shoma Mukherjee, Fatima Rezai, Arti Gupta, Saurabh Srivastava, Sathvik Belagodu Sridhar, Irfan Ahmad, Vivek Dhar Dwivedi, Sandeep Kumar
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引用次数: 0

摘要

毛囊的生长过程经过几个组织良好的阶段,其中包括Wnt/β-catenin和Sonic Hedgehog与GSK3β的信号通路。因此,本研究的重点是研究能够抑制GSK3β作用的分子在诱导头发再生中的功效。应用计算技术分析了NMN、白藜芦醇和EGCG三种化合物对GSK3β的抑制作用。结果表明,EGCG的分子对接得分最高,在RMSD和RMSF等稳定性标准下,EGCG的动态模拟最稳定。EGCG与GSK3β在复合物中表现出相当大的时间稳定性,因为在200纳秒的时间内,分子通过氢键和疏水接触保持结合。通过PCA证实,GSK3β最大的构象变化表明显著的抑制相互作用。在所有研究的化合物中,EGCG被证明是头发再生目的中最有效的GSK3β抑制剂。分子动力学模拟结果表明,EGCG可能对毛囊循环相关信号通路的提取产生有利影响,这是一个重要的目标。这些结果为进一步的实验测试奠定了基础,以发现EGCG治疗脱发的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Influencing hair regrowth with EGCG by targeting glycogen synthase kinase-3β activity: a molecular dynamics study.

Hair follicle growth process through several well-organized stages with specific input by several signaling pathways including Wnt/β-catenin and Sonic Hedgehog with GSK3β in this process. As such, this research focus on investigating the efficacy of molecules that are able to inhibit GSK3β action in inducing hair regrowth. Applying computational techniques, three compounds NMN, Resveratrol and EGCG were analyzed for their GSK3β inhibition. It was established that EGCG has the highest values of molecular docking scores and, in the case of the stability criteria such as RMSD and RMSF, presented the most stable dynamic simulation. EGCG has shown considerable TEMPORAL STABILITY with GSK3β in the complex, because over a period of 200 nanoseconds the molecules remained bound through hydrogen bonds and hydrophobic contacts. As confirmed by PCA, the largest conformational changes in GSK3β suggest significant inhibitory interaction. Out of all the studied compounds, EGCG turns out to be the most potent GSK3β inhibitor for hair regrowth purposes. The result obtained from the molecular dynamics simulation indicates that EGCG might exert a favorable impact to extract signaling pathways related with hair follicle cycling which is a significant objective. These outcome sets the phase for further experimental testing to discover the potential of EGCG in the treatment of alopecia.

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来源期刊
Journal of Receptors and Signal Transduction
Journal of Receptors and Signal Transduction 生物-生化与分子生物学
CiteScore
6.60
自引率
0.00%
发文量
19
审稿时长
>12 weeks
期刊介绍: Journal of Receptors and Signal Tranduction is included in the following abstracting and indexing services: BIOBASE; Biochemistry and Biophysics Citation Index; Biological Abstracts; BIOSIS Full Coverage Shared; BIOSIS Previews; Biotechnology Abstracts; Current Contents/Life Sciences; Derwent Chimera; Derwent Drug File; EMBASE; EMBIOLOGY; Journal Citation Reports/ Science Edition; PubMed/MedLine; Science Citation Index; SciSearch; SCOPUS; SIIC.
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