Screening of FDA Approved Drugs Against SARS-CoV-2 Main Protease: Coronavirus Disease

Autor(es)

Balakrishnan, Vijayakumar ^[1] ; Lakshminarayanan, Karthik ^[2]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Sao Carlos Inst Phys IFSC, Ave Joao Dagnone, 1100 Jardim Santa Angelina, BR-13563120 Sao Carlos - Brazil

^[2] ToxiVen Biotech, Kovaipudur 641042, Tamil Nadu - India

• Tipo de documento: Artigo Científico
• Fonte: INTERNATIONAL JOURNAL OF PEPTIDE RESEARCH AND THERAPEUTICS; v. 27, n. 1, p. 651-658, MAR 2021.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 18/00492-4 - Determinação da estrutura molecular da subunidade 2 do carreador mitocondrial de piruvato humano, MPC2
• Beneficiário: Vijayakumar Balakrishnan
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado