Vicerrectorado de Investigación, Universidad Católica de Santa María, Urb. San José s/n-Umacollo, Arequipa 04000, Peru.
Departamento de Ciencias Biológicas y Químicas, Facultad de Recursos Naturales, Universidad Católica de Temuco, Ave. Rudecindo Ortega 02950, Temuco 4780000, Chile.
Molecules. 2021 Jun 25;26(13):3882. doi: 10.3390/molecules26133882.
(1) Background: The COVID-19 pandemic lacks treatments; for this reason, the search for potential compounds against therapeutic targets is still necessary. Bioinformatics tools have allowed the rapid in silico screening of possible new metabolite candidates from natural resources or repurposing known ones. Thus, in this work, we aimed to select phytochemical candidates from Peruvian plants with antiviral potential against three therapeutical targets of SARS-CoV-2. (2) Methods: We applied in silico technics, such as virtual screening, molecular docking, molecular dynamics simulation, and MM/GBSA estimation. (3) Results: Rutin, a compound present in Peruvian native plants, showed affinity against three targets of SARS-CoV-2. The molecular dynamics simulation demonstrated the high stability of receptor-ligand systems during the time of the simulation. Our results showed that the Mpro-Rutin system exhibited higher binding free energy than PLpro-Rutin and -Rutin systems through MM/GBSA analysis. (4) Conclusions: Our study provides insight on natural metabolites from Peruvian plants with therapeutical potential. We found Rutin as a potential candidate with multiple pharmacological properties against SARS-CoV-2.
(1) 背景：COVID-19 疫情缺乏治疗方法；因此，仍有必要寻找针对治疗靶点的潜在化合物。生物信息学工具允许从自然资源中快速进行针对治疗靶点的 SARS-CoV-2 的潜在新代谢物候选物的虚拟筛选或重新利用已知化合物。因此，在这项工作中，我们旨在从具有抗病毒潜力的秘鲁植物中选择具有抗病毒潜力的植物化学候选物。(2) 方法：我们应用了计算技术，如虚拟筛选、分子对接、分子动力学模拟和 MM/GBSA 估算。(3) 结果：芦丁，一种存在于秘鲁本土植物中的化合物，对 SARS-CoV-2 的三个靶点表现出亲和力。分子动力学模拟表明，在模拟过程中，受体-配体系统高度稳定。我们的结果表明，通过 MM/GBSA 分析，Mpro-芦丁系统表现出比 PLpro-芦丁和芦丁系统更高的结合自由能。(4) 结论：我们的研究提供了秘鲁植物中具有治疗潜力的天然代谢物的见解。我们发现芦丁是一种具有多种针对 SARS-CoV-2 的药理学特性的潜在候选药物。
