Ahmed N Zaheer, John Davis G Dicky, Khan Asim Ali, Prabhakar Lavanya, Ram Paratap Meena, Afnaan Zeba, Devi Sri Meera, Anwar Noman
Regional Research Institute of Unani Medicine, Chennai, India.
Sri Ramachandra Institute of Higher Education and Research (Deemed to be University), Chennai, India.
J Complement Integr Med. 2021 Oct 22;20(3):637-649. doi: 10.1515/jcim-2021-0241. eCollection 2023 Sep 1.
The current pandemic caused by Severe Acute Respiratory Syndrome Corona-Virus 2 (SARS-CoV-2) has become a global health menace with significant morbidity and mortality besides huge socioeconomic implications. Despite the approval of few vaccines for the prevention of the disease, the discovery of safe and effective countermeasures especially from natural sources is of paramount importance, as the number of cases continues escalating. Arq Ajīb has long been used for various diseases and its ingredients have been reported for antiviral, antimicrobial, antipyretic, anti-inflammatory, antioxidant activities. The present study investigates the inhibitory effect of phytocompound of Arq Ajīb on potential drug targets of SARS-CoV-2.
The structures of phytocompounds present in Arq Ajīb were retrieved from PubChem database and some were illustrated using Marvin Sketch. SARS-CoV-2 S glycoprotein (PDB ID: 6LZG) and 3CL (PDB ID: 7BQY) were selected as the target protein. Dock Prep module in UCSF Chimera software was used for receptor structure processing. AutoDock Vina was used to calculate the binding affinities between the protein and ligands and to predict most promising compounds with best scores.
Molecular docking results predicted that the phytocompounds of Arq Ajīb had good binding affinity and interaction with S glycoprotein and 3CL. Quercetin and Isorhoifolin from were identified as promising candidates with the potential to interact with 3CL and spike glycoprotein and inhibit the viral replication and its entry into the host.
Arq Ajīb may prove valuable for developing novel therapeutic candidate for COVID-19; however, it has to be substantiated further with and studies.
由严重急性呼吸综合征冠状病毒2（SARS-CoV-2）引起的当前大流行已成为全球健康威胁，除了巨大的社会经济影响外，还导致了很高的发病率和死亡率。尽管已经批准了几种预防该疾病的疫苗，但鉴于病例数持续攀升，发现安全有效的应对措施，尤其是来自天然来源的措施至关重要。阿尔奇布（Arq Ajīb）长期以来一直用于治疗各种疾病，其成分已被报道具有抗病毒、抗菌、解热、抗炎、抗氧化活性。本研究调查了阿尔奇布植物化合物对SARS-CoV-2潜在药物靶点的抑制作用。
从PubChem数据库中检索了阿尔奇布中存在的植物化合物结构，并用Marvin Sketch对其中一些进行了说明。选择SARS-CoV-2 S糖蛋白（PDB ID：6LZG）和3CL（PDB ID：7BQY）作为靶蛋白。使用UCSF Chimera软件中的对接准备模块进行受体结构处理。AutoDock Vina用于计算蛋白质与配体之间的结合亲和力，并预测得分最高的最有前景的化合物。
分子对接结果预测，阿尔奇布的植物化合物与S糖蛋白和3CL具有良好的结合亲和力和相互作用。从其中鉴定出的槲皮素和异鼠李素是有潜力与3CL和刺突糖蛋白相互作用并抑制病毒复制及其进入宿主的有前景的候选物。
阿尔奇布可能被证明对开发新型COVID-19治疗候选药物有价值；然而，这还需要进一步的体内和体外研究来证实。
