Clinical Laboratory Science Department, College of Applied Medical Science, King Saud University, Riyadh 11433, Saudi Arabia.
Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia.
Molecules. 2022 Jul 8;27(14):4391. doi: 10.3390/molecules27144391.
For the last few years, the world has been going through a difficult time, and the reason behind this is severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), one of the significant members of the Coronaviridae family. The major research groups have shifted their focus towards finding a vaccine and drugs against SARS-CoV-2 to reduce the infection rate and save the life of human beings. Even the WHO has permitted using certain vaccines for an emergency attempt to cut the infection curve down. However, the virus has a great sense of mutation, and the vaccine's effectiveness remains questionable. No natural medicine is available at the community level to cure the patients for now. In this study, we have screened the vast library of experimental drugs of Drug Bank with Schrodinger's maestro by using three algorithms: high-throughput virtual screening (HTVS), standard precision, and extra precise docking followed by Molecular Mechanics/Generalized Born Surface Area (MMGBSA). We have identified 3-(7-diaminomethyl-naphthalen-2-YL)-propionic acid ethyl ester and Thymidine-5'-thiophosphate as potent inhibitors against the SARS-CoV-2, and both drugs performed impeccably and showed stability during the 100 ns molecular dynamics simulation. Both of the drugs are among the category of small molecules and have an acceptable range of ADME properties. They can be used after their validation in and conditions.
在过去的几年里，世界一直处于困难时期，其原因是严重急性呼吸系统综合症冠状病毒 2（SARS-CoV-2），这是冠状病毒科的重要成员之一。主要的研究小组已经将注意力转向寻找针对 SARS-CoV-2 的疫苗和药物，以降低感染率并拯救人类的生命。甚至世界卫生组织也允许使用某些疫苗进行紧急尝试，以降低感染曲线。然而，病毒具有很强的突变能力，疫苗的有效性仍然存在疑问。目前，社区层面没有可用的天然药物来治愈患者。在这项研究中，我们使用三种算法：高通量虚拟筛选（HTVS）、标准精度和额外精确对接，以及分子力学/广义 Born 表面积（MMGBSA），对 Drug Bank 的庞大实验药物库进行了筛选。我们确定了 3-(7-二氨基甲基-萘-2-基）-丙酸乙酯和胸苷-5'-硫代磷酸作为针对 SARS-CoV-2 的有效抑制剂，这两种药物在 100ns 分子动力学模拟中表现出色且稳定。这两种药物都属于小分子类别，具有可接受的 ADME 特性范围。在 条件下验证后，可以使用它们。
