Laboratory of Pharmacology, Medical School, National and Kapodistrian University of Athens, 75 Mikras Asias Street, 11527 Athens, Greece.
Department of General and Inorganic Chemistry, Faculty of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Molecules. 2022 Nov 4;27(21):7572. doi: 10.3390/molecules27217572.
Since there is an urgent need for novel treatments to combat the current coronavirus disease 2019 (COVID-19) pandemic, in silico molecular docking studies were implemented as an attempt to explore the ability of selected bioactive constituents of extra virgin olive oil (EVOO) to act as potent SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) antiviral compounds, aiming to explore their ability to interact with SARS-CoV-2 Spike key therapeutic target protein. Our results suggest that EVOO constituents display substantial capacity for binding and interfering with Spike (S) protein, both wild-type and mutant, via the receptor-binding domain (RBD) of Spike, or other binding targets such as angiotensin-converting enzyme 2 (ACE2) or the RBD-ACE2 protein complex, inhibiting the interaction of the virus with host cells. This in silico study provides useful insights for the understanding of the mechanism of action of the studied compounds at a molecular level. From the present study, it could be suggested that the studied active phytochemicals could potentially inhibit the Spike protein, contributing thus to the understanding of the role that they can play in future drug designing and the development of anti-COVID-19 therapeutics.
由于目前迫切需要新的治疗方法来应对 2019 年冠状病毒病（COVID-19）大流行，因此进行了计算机分子对接研究，试图探索特级初榨橄榄油（EVOO）中的某些生物活性成分作为有效抗严重急性呼吸系统综合征冠状病毒 2（SARS-CoV-2）的抗病毒化合物的能力，旨在探索它们与 SARS-CoV-2 刺突关键治疗靶蛋白相互作用的能力。我们的研究结果表明，EVOO 成分通过刺突（S）蛋白的受体结合域（RBD），或者通过其他结合靶标，如血管紧张素转换酶 2（ACE2）或 RBD-ACE2 蛋白复合物，显示出与野生型和突变型刺突蛋白结合和干扰的巨大能力，从而抑制病毒与宿主细胞的相互作用。这项计算机研究为理解研究化合物在分子水平上的作用机制提供了有用的见解。从本研究可以看出，研究中的活性植物化学物质可能会抑制刺突蛋白，从而有助于理解它们在未来药物设计和抗 COVID-19 治疗药物开发中所起的作用。
