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发现强大的天然植物化学物质,针对SARS-COV-2尖端蛋白变体:分子动力学见解

Tuba Sevimoglu¹, Elif Kızılpınar², Zihni Onur Çalışkaner³

¹Department of Bioengineering, University of Health Sciences, 34668, Istanbul, Turkey. tuba.sevimoglu@sbu.edu.tr.

Scientific reports

|October 31, 2025

概括

贝图林酸和β-固醇显示出作为SARS-CoV-2抑制剂的前景. 这些植物化合物表现出与病毒的稳定结合.

科学领域:

* 计算药物发现和病毒学.
* 探索用于治疗的自然化合物.

背景情况:

* 严重急性呼吸系统综合征-冠状病毒2 (SARS-CoV-2) 由于其快速传播,新变种的出现,以及缺乏确定的治疗方法,造成了重大的全球健康挑战.
*植物化合物正在研究它们对SARS-CoV-2的潜在抗病毒,抗炎和免疫调节作用.

研究的目的:

*对20种植物化合物和4种现有的抗病毒药物进行计算选,以对抗SARS-CoV-2尖端糖蛋白结构,包括野生类型和关键变异.
* 确定具有高结合亲和力和稳定的相互作用的有希望的天然化合物,用于潜在的治疗开发.

主要方法:

* 用两个不同的软件平台对抗9个SARS-CoV-2尖端糖蛋白结构 (野生型,Alpha,Beta,Delta,Omicron) 进行了分子对接模拟.
* 顶级候选化合物经过100 ns的分子动力学模拟来评估结合稳定性,评估根平均平方偏差 (RMSD) 和结合.
*对于已识别的候选药物,还评估了药物动力学特性和药物适用性.

主要成果:

* 分子对接确定了乌尔索酸,贝鲁丁酸,β-醇和艾弗梅克丁作为具有强大的结合亲和力 (-6.7到-9.6千卡/mol) 的顶级候选者.
*分子动力学模拟显示了贝鲁丁酸和β-醇的稳定结合相互作用,其特点是低RMSD (0.2-0.3 nm) 和一致的结合.
* 在模拟过程中,乌尔索酸和艾弗梅克丁的结合不太稳定,结构波动较高.

结论:

* 贝图林酸和β-菌醇成为SARS-CoV-2的强烈可推测抑制剂,基于计算分析显示出显著的潜力.
* 这些植物化合物需要进一步的体外和体内实验验证,以确认它们对抗SARS-CoV-2感染的治疗疗效.

关键词:

抗病毒药物是一种抗病毒药.分子动力学模拟的模拟.植物化合物植物化合物这是SARS-CoV-2病毒.斯派克糖蛋白是一种尖糖蛋白.

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