Title:In Silico Screening of Some Anti-Cancer Drugs Against the Main Protease
of COVID-19 Using Molecular Docking
Volume: 20
Issue: 1
Author(s): Leila Ouni and Ali Ramazani*
Affiliation:
- Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan 45371-38791, Iran
- Department of Biotechnology,
Research Institute of Modern Biological Techniques (RIMBT), University of Zanjan, Zanjan 45371-38791,
Iran
Keywords:
COVID-19 main protease, SARS-CoV-2, molecular docking, anticancer drugs, AutoDock Vina, drug repurposing.
Abstract: The SARS-CoV-2 pandemic has led to major worldwide health concerns. Design and detection
of effective drugs and adjuvant therapies to treat COVID-19 disease in the shortest possible time
have become one of the most critical global challenges. In this study, we investigated the effect of
some anticancer drugs against the COVID-19 main protease (Mpro/3CLpro) to detect an effective treatment,
using a molecular docking approach as a fast and cost-effective method. Accordingly, 44 anticancer
drugs were selected as a target for the virtual screening. The molecular docking study was carried
out using AutoDock Tools (ADT), AutoDock Vina, Discovery Studio, and Open Babel software.
Tucatinib, selinexor, irinotecan, olaparib, dacomitinib, lapatinib, ibrutinib, and pazopanib were ranked
top as COVID-19 inhibitors with the respective binding energy of -10.1, -9.4, -9.2, -8.9, -8.7, -8.7, -8.6,
and -8.5 kcal/mol. Among the drugs tested, tucatinib displayed the highest binding affinity and strong
interactions with the active site of COVID-19 3CLpro (-10.1 kcal/mol). Pharmacokinetics properties
and drug-likeness of the top 8 selected anticancer drugs were evaluated. The results showed that these
drugs could be utilized as potential inhibitors against the main protease of COVID-19, which can help
control the spread of this disease. However, in vitro, in vivo studies, and clinical trials will help evaluate
the efficacy of these drugs against COVID-19.
