Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Padjadjaran, Sumedang, Indonesia.
Comb Chem High Throughput Screen. 2023;26(2):383-391. doi: 10.2174/1386207325666220509184838.
COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) has infected millions of people and caused hundreds of thousands of deaths worldwide. However, until now no specific drug for SARS-CoV-2 infection has been found. This prompted many researchers to explore compounds as anti-SARS-CoV-2 candidates. One of the efforts to deal with the spread of the COVID-19 virus is to increase the body's immune system (immune). Medicinal plants are known to have the ability as immune-modulators, one of which is Betel leaf (Piper betle L.) which has good activity as antibacterial, antioxidant, and anti-viral with other pharmacological effects. An in silico approach in drug development was used to search for potential antiviral compounds as inhibitors of SARS-CoV-2 Mpro Protein, RBD, and Non-structural Protein (NSP15).
This study aimed to determine the potential of Betel leaf compounds as immunemodulators and good inhibitory pathways against COVID-19.
In this study, a potential screening of steroid class compounds, namely 24- propilcholesterol was carried out as an anti-SARS-CoV-2 candidate, using an in silico approach with molecular docking simulations for three receptors that play an important role in COVID-19, namely Mpro SARS-CoV-2, RBD SARS-CoV-2 and a non-structural protein (NSP15) and were compared with Azithromycin, Favipiravir and Ritonavir as positive controls.
Based on the results of molecular docking simulations, compound from Betel leaf, 24- Propylcholesterol, showed high binding affinity values for spike glycoprotein RBD and nonstructural protein 15 (NSP15), namely -7.5 and -7.8 kcal/mol. Meanwhile, a native ligand of Mpro, inhibitor N3, has a higher binding affinity value than 24-propylcholesterol -7.4 kcal/mol.
24-Propylcholesterol compound predicted to have potential as an anti-SARS-CoV-2 compound. However, it is necessary to carry out in vitro and in vivo studies to determine the effectiveness of the compound as an anti-SARS-CoV-2.
由严重急性呼吸系统综合征冠状病毒 2 引起的 2019 年冠状病毒病（COVID-19）已感染数百万人，并在全球范围内造成数十万人死亡。然而，到目前为止，尚未发现针对 SARS-CoV-2 感染的特定药物。这促使许多研究人员探索化合物作为抗 SARS-CoV-2 的候选物。应对 COVID-19 病毒传播的努力之一是增强人体的免疫系统（immune）。众所周知，药用植物具有作为免疫调节剂的能力，其中一种是荖叶（Piper betle L.），它具有良好的抗菌、抗氧化和抗病毒活性，以及其他药理学作用。药物开发中的计算方法被用于寻找可能的抗病毒化合物作为 SARS-CoV-2 Mpro 蛋白、RBD 和非结构蛋白（NSP15）的抑制剂。
本研究旨在确定荖叶化合物作为免疫调节剂的潜力，并确定其对 COVID-19 的良好抑制途径。
在这项研究中，对甾醇类化合物 24-丙基胆固醇进行了潜在的筛选，作为抗 SARS-CoV-2 的候选物，使用计算方法进行分子对接模拟，针对在 COVID-19 中起重要作用的三种受体，即 SARS-CoV-2 Mpro、RBD SARS-CoV-2 和非结构蛋白（NSP15），并与阿奇霉素、法匹拉韦和利托那韦作为阳性对照进行比较。
基于分子对接模拟的结果，荖叶中的化合物 24-丙基胆固醇对刺突糖蛋白 RBD 和非结构蛋白 15（NSP15）表现出高结合亲和力值，分别为-7.5 和-7.8 kcal/mol。同时，Mpro 的天然配体抑制剂 N3 的结合亲和力值高于 24-丙基胆固醇-7.4 kcal/mol。
24-丙基胆固醇化合物有望成为抗 SARS-CoV-2 化合物。然而，有必要进行体外和体内研究以确定该化合物作为抗 SARS-CoV-2 的有效性。
