Screening of FDA Approved Drugs Against SARS-CoV-2 Main Protease: Coronavirus Disease
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Screening of FDA Approved Drugs Against SARS-CoV-2 Main Protease: Coronavirus Disease Vijayakumar Balakrishnan1 · Karthik Lakshminarayanan2 Accepted: 18 September 2020 © Springer Nature B.V. 2020
Abstract At the end of December 2019, a new strain of coronavirus was identified in the Wuhan city of Hubei province in China. Within a shorter period of time, an unprecedented outbreak of this strain was witnessed over the entire Wuhan city. This novel coronavirus strain was later officially renamed as COVID-19 (Coronavirus disease 2019) by the World Health Organization. The mode of transmission was human-to-human contact and hence resulted in a rapid surge across the globe where more than 24 million people have been infected with COVID-19. In the current scenario, finding potent drug candidates for the treatment of COVID-19 has emerged as the most challenging task for clinicians and researchers worldwide. Identification of new drugs and vaccine development may take from a few months to years based on the clinical trial processes. To overcome the several limitations involved in identifying and bringing out potent drug candidates for treating COVID-19, in the present study attempts were made to screen the FDA approved drugs using High Throughput Virtual Screening (HTVS). The COVID-19 main protease (COVID-19 Mpro) was chosen as the drug target for which the FDA approved drugs were initially screened with HTVS. The drug candidates that exhibited favorable docking score, energy, and emodel calculations were further taken for performing Induced Fit Docking (IFD) using Schrodinger’s GLIDE. From the flexible docking results, the following four FDA approved drugs Sincalide, Pentagastrin, Ritonavir, and Phytonadione were identified. In particular, Sincalide and Pentagastrin can be considered potential key players for the treatment of COVID-19 disease. Keywords Coronavirus · COVID-19 · FDA approved drugs · High throughput virtual screening · Sincalide · Pentagastrin
Introduction A new strain of Coronavirus(s) (CoVs) was identified in the concluding weeks of December 2019 and emerged in an alarming outbreak in the Wuhan city of Hubei province in China (Lee and Hsueh 2020). Initially the World Health Organization (WHO) has named this strain as 2019-nCoV and officially declared the outbreak of this virus in China on January 30, 2020 (Rodríguez-Morales et al. 2020). Following the consultations with the World Organization for Animal Health and the Food and Agriculture Organization of the United Nations, later on, WHO officially renamed * Vijayakumar Balakrishnan [email protected]; [email protected] 1
São Carlos Institute of Physics (IFSC), University of São Paulo, Av. Joao Dagnone, 1100 – Jardim Santa Angelina, São Carlos 13563‑120, Brazil
ToxiVen Biotech, Siva Nagar, Kovaipudur, Tamil Nadu 641042, India
2
this strain as COVID-19 on February 11, 2020. Since the mode of transmission was found to be human-to-human contact, by the end of February 2020, over 90,000 people were infected with COVID-19 among wh
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