Department of Pharmacognosy, Faculty of Pharmacy, Cairo University, Giza, Egypt.
Department of Pharmacognosy, Faculty of Pharmacy, MTI University, Cairo, Egypt.
J Biomol Struct Dyn. 2022 Sep;40(14):6426-6438. doi: 10.1080/07391102.2021.1885494. Epub 2021 Feb 18.
The COVID-19 pandemic in Egypt is a part of the worldwide global crisis of coronavirus 2 (SARS-CoV-2). The contagious life-threatening condition causes acute respiratory syndrome. The present study aimed to assess the compounds identified by LC-MS of the methanolic leaves extracts from three conifers trees cultivated in Egypt ( and ) via docking technique as potential inhibitor of COVID-19 virus on multiple targets; viral main protease (M, 6LU7), non-structural protein-16 which is a methyl transferase (nsp16, 6W4H) and RNA dependent RNA polymerase (nsp12, 7BV2). Among the three targets, nsp16 was the best target recognized by the tested compounds as can be deduced from docking studies. Moreover, the methanolic extract of showed the highest radical-scavenging activity using (DPPH test) with 53.7 µg/mL comparable to ascorbic acid with IC = 46 µg/mL The anti-inflammatory potential carried using enzyme linked immunoassay showed the highest activity for and followed by with IC = 23.20 ± 1.17 µg/mL, 82.83 ± 3.21 µg/mL and 221.13 ± 6.7 µg/mL, respectively (Celecoxib was used as a standard drug with IC = 141.92 ± 4.52 µg/mL). Moreover, a molecular docking study was carried for the LC-MS annotated metabolites to validate their anti-inflammatory inhibitory effect using Celecoxib as a reference compound and showed a high docking score (-7.7 kcal/mol) for Octadecyl () -coumarate and (-7.3 kcal/mol) for secoisolariciresinol rhamnoside.Communicated by Ramaswamy H. Sarma.
埃及的 COVID-19 疫情是全球冠状病毒 2(SARS-CoV-2)全球危机的一部分。这种具有传染性的危及生命的疾病会导致急性呼吸综合征。本研究旨在通过对接技术评估从埃及种植的三种针叶树的甲醇叶提取物中通过 LC-MS 鉴定的化合物( 和 ),作为 COVID-19 病毒的多个靶点的潜在抑制剂; 病毒主要蛋白酶(M,6LU7)、非结构蛋白-16 是一种甲基转移酶(nsp16,6W4H)和 RNA 依赖性 RNA 聚合酶(nsp12,7BV2)。在这三个靶点中,nsp16 是被测试化合物识别的最佳靶点,可以从对接研究中推断出来。此外, 甲醇提取物表现出最高的自由基清除活性(DPPH 测试),活性为 53.7µg/mL,与 IC = 46µg/mL 的抗坏血酸相当。使用酶联免疫吸附法测定的抗炎潜力显示 和 的活性最高,分别为 IC = 23.20±1.17µg/mL、82.83±3.21µg/mL 和 221.13±6.7µg/mL(塞来昔布用作标准药物,IC = 141.92±4.52µg/mL)。此外,还进行了 LC-MS 注释代谢物的分子对接研究,使用塞来昔布作为参考化合物验证其抗炎抑制作用,并显示十八烷基()-香豆酸盐的高对接评分(-7.7kcal/mol)和 secoisolariciresinol rhamnoside 的高对接评分(-7.3kcal/mol)。由 Ramaswamy H. Sarma 传达。