Khalifa Ibrahim, Nawaz Asad, Sobhy Remah, Althwab Sami A, Barakat Hassan
Food Technology Department, Faculty of Agriculture, 13736, Moshtohor, Benha University, Egypt.
Jiangsu Key Laboratory of Crop Genetics and Physiology, Key Laboratory of Plant Functional Genomics of the Ministry of Education, College of Agriculture, Yangzhou University, Yangzhou, 225009, PR China.
J Mol Graph Model. 2020 Nov;100:107690. doi: 10.1016/j.jmgm.2020.107690. Epub 2020 Jul 24.
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), 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 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. 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.
2019年冠状病毒病（COVID-19）由新型冠状病毒（2019-nCoV）引起，在全球范围内新发病例不断增加，引发了全球对健康问题的关注。与严重急性呼吸综合征冠状病毒（SARS-CoV）和中东呼吸综合征冠状病毒（MERS-CoV）类似，控制2019-nCoV复制并管理其生命周期的关键病毒3-胰凝乳蛋白酶样半胱氨酸蛋白酶（3CL）可作为药物研发靶点。在此，我们使用分子对接模型从理论上研究了10种结构不同的花色苷与2019-nCoV的3CL催化二元残基的结合能力。结果显示，包括紫莲素、龙胆花色素、花青素和tecophilin在内的多酰化花色苷能与2019-nCoV-3CL的受体结合位点和催化二元体（半胱氨酸145和组氨酸41）真实结合。我们的分析表明，排名前四的命中物可能作为潜在的抗2019-nCoV先导分子，用于进一步优化和药物研发过程以对抗COVID-19。这项研究表明，具有特定结构的花色苷可作为有效的抗COVID-19天然成分。
