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提取物抗 COVID-19 抗炎活性的蛋白质相互作用分析与分子模拟

Protein Interaction Analysis and Molecular Simulation of the Anti-Inflammatory Activities in Extract Against COVID-19.

作者信息

Tjiptaningrum Agustyas, Kurniati Intanri, Fadilah Fadilah, Susantiningsih Tiwuk, Prawiningrum Aisyah Fitriannisa, Utari Wahyu Dian, Erlina Linda

机构信息

Doctoral Program of Biomedical Science, Faculty of Medicine, University of Indonesia, Jakarta, Indonesia.

Department of Clinical Pathology of University of Lampung, Bandar Lampung, Indonesia.

出版信息

Int J Inflam. 2024 Nov 28;2024:5568294. doi: 10.1155/ijin/5568294. eCollection 2024.

DOI:10.1155/ijin/5568294
PMID:39640429
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11620808/
Abstract

Coronavirus disease-19 (COVID-19) is correlated to a severe condition caused by a cytokine storm during which numerous proinflammatory cytokines, including interleukin-6 (IL-6) are released. IL-6 is a critical driver in the COVID-19 inflammatory state, and the inhibition is considered a potential treatment approach to prevent serious complications. Meanwhile, is a plant with antibacterial, antiviral, anti-inflammatory, and antioxidant activities. Therefore, this aimed to investigate the anti-inflammatory potential of in silico. Extraction of leaves was conducted by using 96% ethanol, followed by fractionation to obtain active compounds. Subsequently, LC/MS and GC/MS analyses were performed to obtain active compound profiling. Protein-protein interaction (PPI), as well as molecular docking and dynamic analyses, were performed to examine interaction of active compounds of with IL-6. The results showed that 30 protein nodes played a significant role in COVID-19 cytokine storm and eight active compounds had interactions with IL-6. Among the active compounds, pinostrobin chalcone had the best delta G interaction with IL-6. In conclusion, has potential activity as an anti-inflammatory agent against COVID-19.

摘要

冠状病毒病-19（COVID-19）与细胞因子风暴引发的严重病症相关，在此期间会释放包括白细胞介素-6（IL-6）在内的多种促炎细胞因子。IL-6是COVID-19炎症状态的关键驱动因素，抑制IL-6被认为是预防严重并发症的一种潜在治疗方法。同时，[植物名称未给出]是一种具有抗菌、抗病毒、抗炎和抗氧化活性的植物。因此，本研究旨在通过计算机模拟研究[植物名称未给出]的抗炎潜力。使用96%乙醇对叶片进行提取，并进行分馏以获得活性化合物。随后，进行液相色谱/质谱（LC/MS）和气相色谱/质谱（GC/MS）分析以获得活性化合物谱。进行蛋白质-蛋白质相互作用（PPI）以及分子对接和动力学分析，以研究[植物名称未给出]的活性化合物与IL-6的相互作用。结果表明，30个蛋白质节点在COVID-19细胞因子风暴中起重要作用，8种活性化合物与IL-6有相互作用。在这些活性化合物中，松属素查耳酮与IL-6的自由能变化（delta G）相互作用最佳。总之，[植物名称未给出]具有作为抗COVID-19抗炎剂的潜在活性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/dac5/11620808/f8d33a193a4c/IJI2024-5568294.013.jpg
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