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利用超级计算多配体建模、模拟、小波分析和表面等离子体共振开发新型联合药物：以阿比朵尔和黄芩苷抗SARS-CoV-2主要蛋白酶为例

Supercomputing Multi-Ligand Modeling, Simulation, Wavelet Analysis and Surface Plasmon Resonance to Develop Novel Combination Drugs: A Case Study of Arbidol and Baicalein Against Main Protease of SARS-CoV-2.

作者信息

Li Hong, Su Hailong, Komori Akari, Yang Shuxuan, Luo Hailang, Yang Angela Wei Hong, Sun Xiaomin, Li Hongwei, Hung Andrew, Zhao Xiaoshan

机构信息

Department of Traditional Chinese Medicine, Zhujiang Hospital, Southern Medical University, Guangzhou 510280, China.

School of Traditional Chinese Medicine, Southern Medical University, Guangzhou 510515, China.

出版信息

Pharmaceuticals (Basel). 2025 Jul 17;18(7):1054. doi: 10.3390/ph18071054.

DOI:10.3390/ph18071054
PMID:40732341
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12300969/
Abstract

: Combination therapies using traditional Chinese medicine and Western drugs have gained attention for their enhanced therapeutic effects and reduced side effects. Toujie Quwen Granules (TQG), known for its antiviral properties, particularly against respiratory viruses, could offer new treatment strategies when combined with antiviral drugs like arbidol, especially for diseases such as Coronavirus disease. This study investigates the synergistic mechanisms between arbidol and components from TQG against the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (M). : We identified compounds from TQG via existing data. Multi-ligand molecular docking, pharmacokinetic/toxicity screening, and preliminary simulations were performed to assess potential synergistic compounds with arbidol. UPLC-Q-Exactive Orbitrap-MS verified the presence of these compounds. Extended simulations and in vitro assays, including Luciferase and surface plasmon resonance, validated the findings. : Five compounds interacted with arbidol in synergy based on docking and preliminary dynamics simulation results. Only Baicalein (HQA004) could be identified in the herbal remedy by untargeted metabolomics, with ideal pharmacokinetic properties, and as a non-toxic compound. Extended simulations revealed that HQA004 enhanced arbidol's antiviral activity via a , with an optimal 2:1 arbidol:HQA004 ratio. The movements of arbidol (diffusion and intramolecular conformational shifts) in the system were significantly reduced by HQA004, which may be the main reason for the synergism that occurred. In vitro experiments confirmed an increased inhibition of M by the combination. : HQA004 demonstrated synergistic potential with arbidol in inhibiting M. The development of combination therapies integrating Western and herbal medicine is supported by these findings for effective antiviral treatments.

摘要

中西医结合疗法因其增强治疗效果和减少副作用而受到关注。透解祛瘟颗粒（TQG）以其抗病毒特性而闻名，特别是对呼吸道病毒，与阿比多尔等抗病毒药物联合使用时，可为冠状病毒病等疾病提供新的治疗策略。本研究探讨了阿比多尔与TQG成分对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）主要蛋白酶（M）的协同作用机制。

我们通过现有数据鉴定了TQG中的化合物。进行了多配体分子对接、药代动力学/毒性筛选和初步模拟，以评估与阿比多尔潜在的协同化合物。超高效液相色谱-四极杆-静电场轨道阱质谱（UPLC-Q-Exactive Orbitrap-MS）验证了这些化合物的存在。扩展模拟和体外试验，包括荧光素酶和表面等离子体共振，验证了研究结果。

根据对接和初步动力学模拟结果，有五种化合物与阿比多尔协同作用。通过非靶向代谢组学在草药中仅鉴定出黄芩苷（HQA004），其具有理想的药代动力学特性，且为无毒化合物。扩展模拟显示，HQA004通过一种机制增强了阿比多尔的抗病毒活性，阿比多尔与HQA004的最佳比例为2:1。HQA004显著降低了阿比多尔在系统中的运动（扩散和分子内构象变化），这可能是发生协同作用的主要原因。体外实验证实联合用药对M的抑制作用增强。

HQA004在抑制M方面与阿比多尔具有协同潜力。这些结果支持了中西医结合疗法的发展，为有效的抗病毒治疗提供了依据。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/9f13bc0030b2/pharmaceuticals-18-01054-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/bc6c229f6595/pharmaceuticals-18-01054-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/799a856cf65d/pharmaceuticals-18-01054-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/93a6e24fb2ae/pharmaceuticals-18-01054-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/ae9f24d9233e/pharmaceuticals-18-01054-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/c2558b3f474e/pharmaceuticals-18-01054-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/9f13bc0030b2/pharmaceuticals-18-01054-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/bc6c229f6595/pharmaceuticals-18-01054-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/799a856cf65d/pharmaceuticals-18-01054-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/93a6e24fb2ae/pharmaceuticals-18-01054-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/ae9f24d9233e/pharmaceuticals-18-01054-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/c2558b3f474e/pharmaceuticals-18-01054-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/18c0/12300969/9f13bc0030b2/pharmaceuticals-18-01054-g006.jpg

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