The severe acute respiratory syndrome coronavirus 2, famous as COVID-19, has recently emerged as a novel virus and imposed an unrecoverable loss to global health and the economy. At present, no effective drug against COVID-19 is available and currently available viral drugs targeting the viral key proteins of related RNA viruses have been found ineffective against COVID-19. This study evaluated the inhibitors of the viral proteases and other structural proteins, including Mpro (Main protease), RdRp (RNA-dependent RNA polymerase), and spike glycoprotein from synthetic and herbal sources. The molecular docking-based approach was used to identify and evaluate the putative inhibitors of key proteins involved in viral replication and survival. Furthermore, the pharmaceutical properties of these inhibitors were explored to predict the drug suitability as a therapeutic agent against COVID-19 by considering adsorption, distribution, metabolism, and excretion (ADME) using Lipinski’s rule or SwissADME. Trandolapril, Benazepril, and Moexipril were evaluated as the best non-carcinogenic and non-toxic potential inhibitors of spike glycoprotein, Mpro, and RdRp, respectively. The drugs showed significant binding affinities against the active sites of respective SARS_CoV-2 target proteins; hence, they can be used as potential therapeutic agents for the treatment of COVID-19.

严重急性呼吸系统综合症冠状病毒 2，即所谓的 COVID-19，最近作为一种新型病毒出现，给全球健康和经济造成了无法挽回的损失。目前，尚无针对COVID-19的有效药物，并且目前针对相关RNA病毒的病毒关键蛋白的病毒药物已被发现对COVID-19无效。这项研究评估了病毒蛋白酶和其他结构蛋白的抑制剂，包括 Mpro（主要蛋白酶）、RdRp（RNA 依赖性 RNA 聚合酶）以及合成和草药来源的刺突糖蛋白。基于分子对接的方法用于识别和评估与病毒复制和存活相关的关键蛋白的假定抑制剂。此外，还利用 Lipinski 规则或 SwissADME 考虑吸附、分布、代谢和排泄 (ADME)，探索了这些抑制剂的药物特性，以预测药物作为 COVID-19 治疗剂的适用性。群多普利、贝那普利和莫昔普利分别被评估为刺突糖蛋白、Mpro 和 RdRp 的最佳非致癌和无毒潜在抑制剂。这些药物对各自 SARS_CoV-2 靶蛋白的活性位点表现出显着的结合亲和力；因此，它们可以作为治疗 COVID-19 的潜在治疗剂。