The emerging paradigm shift from ‘one molecule, one target, for one disease’ towards ‘multi-targeted small molecules’ has paved an ingenious pathway in drug discovery in recent years. We extracted this idea for the investigation of drugs for COVID-19. Perceiving the importance of organosulfur compounds, seventy-six known organosulfur compounds were screened and studied for the interaction with multiple SARS-CoV-2 target proteins by molecular dynamics simulation. Lurasidone and its derivatives displayed substantial binding affinity against five proteins (Mpro, PLpro, Spro, helicase and RdRp). The pharmacokinetics, ADMET properties and target prediction studies performed in this work further potentiates the effectiveness against SARS-CoV-2.

近年来，从“一个分子、一个靶点、一种疾病”到“多靶点小分子”的新兴范式转变为药物发现铺平了一条巧妙的途径。我们提取了这个想法来研究 COVID-19 的药物。认识到有机硫化合物的重要性，通过分子动力学模拟筛选和研究了 76 种已知的有机硫化合物与多种 SARS-CoV-2 靶蛋白的相互作用。Lurasidone 及其衍生物对五种蛋白质（Mpro、PLpro、Spro、解旋酶和 RdRp）显示出显着的结合亲和力。在这项工作中进行的药代动力学、ADMET 特性和目标预测研究进一步增强了抗 SARS-CoV-2 的有效性。