El-Hawary Seham S, Issa Marwa Y, Ebrahim Hanaa S, Mohammed Anber F, Hayallah Alaa M, El-Kadder Essam M Abd, Sayed Ahmed M, Abdelmohsen Usama Ramadan
Pharmacognosy Department, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
National Nutrition Institute, General Organization for Teaching Hospitals and Institutes, Cairo, Egypt.
Nat Prod Res. 2022 Jun;36(11):2843-2847. doi: 10.1080/14786419.2021.1917573. Epub 2021 May 5.
One of the promising therapeutic strategies for corona virus 2019 (COVID-19) is tolook for enzyme inhibitors. COVID-19 virus main protease (M) plays a vital role in mediating viral transcription and replication, introducing it as an attractive antiviral agent target. LC-ESI-HDMS based metabolic profiling of Lour. Ten. (Rutaceae) annotated 21 compounds belonging to diverse classes. Molecular docking studies were carried out to ascertain the inhibitory action of studied dereplicated compounds through the interactions within the active site of SARS-CoV-2 (M). Among which, quercetin-7--glucoside-3--rutinoside () possessed the best binding affinity (-9.47 kcal/mol), followed by luteoline-7-rutinoside (), quercetin-3--rutinoside () and apigenin-8--glucoside () showed less binding affinities ranging at -8.27, -7.97 and -6.94 kcal/mol respectively.
2019年冠状病毒病（COVID-19）一种有前景的治疗策略是寻找酶抑制剂。COVID-19病毒主要蛋白酶（M）在介导病毒转录和复制中起着至关重要的作用，使其成为有吸引力的抗病毒药物靶点。基于液相色谱-电喷雾-高分辨质谱的代谢谱分析对芸香科植物罗勒（Lour. Ten.）进行了分析，鉴定出21种不同类别的化合物。通过对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）（M）活性位点内的相互作用进行分子对接研究，以确定所研究的去重复化合物的抑制作用。其中，槲皮素-7-β-葡萄糖苷-3-β-芸香糖苷（）具有最佳结合亲和力（-9.47千卡/摩尔），其次是木犀草素-7-芸香糖苷（），槲皮素-3-β-芸香糖苷（）和芹菜素-8-β-葡萄糖苷（）显示出较低的结合亲和力，分别为-8.27、-7.97和-6.94千卡/摩尔。
