Kadhim Mustafa M, Washeel Salman Abbas, Mrebee Zarzoor Ameerah, Kadhum Wesam R
Department of Dentistry, Kut University College, Kut, Wasit 52001, Iraq.
Department of Production, College of Agriculture, Wasit University, Kut, Wasit 52001, Iraq.
J Mol Liq. 2021 Sep 1;337:116440. doi: 10.1016/j.molliq.2021.116440. Epub 2021 May 8.
This study investigated the possibility of inhibition of the SARS-CoV-2 virus using the compounds alpha-Boswellic acid (ABA) and beta-Boswellic acid (BBA) which are active components in the well-known natural product Boswellia carterii (BC). The SARS-CoV-2 virus reproduces in the body by linking its spike with the cell receptor. At the same time, a pH range (4.5-6) of the cell's lysosomes is considered as a perfect environment to release RNA in the cell cytoplasm. In view of these, docking studies were employed to study the interaction between the spikes of the virus and ABA or BBA using Molecular Graphic Laboratory (MGL) tools and AutoDock Vina application. The binding of the ABA and BBA with the spike of the virus could inhibit its reproduction or provide sufficient time for the immune system to recognize the virus and hence, produce suitable antibodies. In addition, the pKa of ABA, BBA and hydroxychloroquine (HCQ) were calculated using HF/6-311G (d,p) method and then they were compared with the experimental pKa of HCQ. The Lethal Concentrations (LC50) of ABA and BBA were also calculated. In addition, molecular electrostatic potential is reported which indicates the active sites of ABA and BBA.
本研究调查了使用化合物α-乳香酸（ABA）和β-乳香酸（BBA）抑制严重急性呼吸综合征冠状病毒2（SARS-CoV-2）病毒的可能性，这两种化合物是著名天然产物卡氏乳香树（BC）中的活性成分。SARS-CoV-2病毒通过其刺突与细胞受体结合在体内繁殖。同时，细胞溶酶体的pH范围（4.5 - 6）被认为是在细胞质中释放RNA的理想环境。鉴于此，利用分子图形实验室（MGL）工具和AutoDock Vina应用程序进行对接研究，以研究病毒刺突与ABA或BBA之间的相互作用。ABA和BBA与病毒刺突的结合可以抑制其繁殖，或者为免疫系统识别病毒提供足够的时间，从而产生合适的抗体。此外，使用HF/6 - 311G（d,p）方法计算了ABA、BBA和羟氯喹（HCQ）的pKa，然后将它们与HCQ的实验pKa进行比较。还计算了ABA和BBA的半数致死浓度（LC50）。此外，报告了分子静电势，其表明了ABA和BBA的活性位点。
