Coronavirus epidemic 2019 (COVID-19), caused by novel coronavirus (2019-nCoV), is newly increasing worldwide and elevating global health concerns. Similar to SARS-CoV and MERS-CoV, the viral key 3-chymotrypsin-like cysteine protease enzyme (3CL^Pro), which controls 2019-nCoV duplications and manages its life cycle, could be pointed as a drug discovery target. Herein, we theoretically studied the binding ability of 10 structurally different anthocyanins with the catalytic dyad residues of 3CL^pro of 2019-nCoV using molecular docking modelling. The results revealed that the polyacylated anthocyanins, including phacelianin, gentiodelphin, cyanodelphin, and tecophilin, were found to authentically bind with the receptor binding site and catalytic dyad (Cys145 and His41) of 2019-nCoV-3CL^pro. Our analyses revealed that the top four hits might serve as potential anti-2019-nCoV leading molecules for further optimization and drug development process to combat COVID-19. This study unleashed that anthocyanins with specific structure could be used as effective anti-COVID-19 natural components.

由新型冠状病毒（2019-nCoV）引起的冠状病毒流行2019（COVID-19）在全球范围内正在不断增加，并加剧了全球对健康的担忧。与SARS-CoV和MERS-CoV相似，控制2019-nCoV重复并控制其生命周期的病毒关键3-胰凝乳蛋白酶样半胱氨酸蛋白酶（3CL ^Pro）可以作为药物开发的目标。在本文中，我们使用分子对接模型理论研究了10种结构不同的花色苷与2019-nCoV的3CL ^pro的催化二元残基的结合能力。结果显示，发现多酰化的花色苷，包括phacelianin，龙胆草素，氰藻蛋白和tecophilin，与2019-nCoV-3CL的受体结合位点和催化二聚体（Cys145和His41）确实结合。^亲。我们的分析表明，排名前四的命中分子可能是潜在的抗2019-nCoV领先分子，可以进一步优化和开发抗COVID-19的药物。这项研究表明，具有特定结构的花色苷可以用作有效的抗COVID-19天然成分。