Abstract

The pandemic outbreak of coronavirus (SARS-CoV-2) is rapidly spreading across the globe, so the development of anti-SARS-CoV-2 agents is urgently needed. Angiotensin-converting enzyme 2 (ACE-2), a human receptor that facilitates entry of SARS-CoV-2, serves as a prominent target for drug discovery. In the present study, we have applied the bioinformatics approach for screening of a series of bioactive chemical compounds from Himalayan stinging nettle (Urtica dioica) as potent inhibitors of ACE-2 receptor (PDB ID: 1R4L). The molecular docking was applied to dock a set of representative compounds within the active site region of target receptor protein using 0.8 version of the PyRx virtual screen tool and analyzed by using discovery studio visualizer. Based on the highest binding affinity, 23 compounds were shortlisted as a lead molecule using molecular docking analysis. Among them, β-sitosterol was found with the highest binding affinity − 12.2 kcal/mol and stable interactions with the amino acid residues present on the active site of the ACE-2 receptor. Similarly, luteoxanthin and violaxanthin followed by rutin also displayed stronger binding efficiency. We propose these compounds as potential lead candidates for the development of target-specific therapeutic drugs against COVID-19.

Graphic abstract

中文翻译：

---

从荨麻疹中鉴定新的血管紧张素转换酶 2 (ACE-2) 受体抑制剂以对抗 2019 年冠状病毒病 (COVID-19)

摘要

冠状病毒（SARS-CoV-2）的大流行正在全球迅速蔓延，因此迫切需要开发抗SARS-CoV-2药物。血管紧张素转换酶 2 (ACE-2) 是一种促进 SARS-CoV-2 进入的人类受体，是药物发现的重要靶点。在本研究中，我们应用生物信息学方法从喜马拉雅刺荨麻（Urtica dioica) 作为 ACE-2 受体 (PDB ID: 1R4L) 的强效抑制剂。使用 0.8 版本的 PyRx 虚拟筛选工具，应用分子对接将一组代表性化合物对接在靶受体蛋白的活性位点区域内，并使用 Discovery Studio Visualizer 进行分析。基于最高的结合亲和力，使用分子对接分析将 23 种化合物作为先导分子入围。其中，β发现-谷甾醇具有最高的结合亲和力 - 12.2 kcal/mol，并且与 ACE-2 受体活性位点上存在的氨基酸残基具有稳定的相互作用。类似地，叶黄素和紫黄质其次是芦丁也显示出更强的结合效率。我们建议将这些化合物作为开发针对 COVID-19 的靶向治疗药物的潜在先导候选药物。

图形摘要