Drug repositioning to target NSP15 protein on SARS-CoV-2 as possible COVID-19 treatment

Yudibeth Sixto-López, Marlet Martínez-Archundia

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


SARS-CoV and SARS-CoV-2 belong to the subfamily Coronaviridae and infect humans, they are constituted by four structural proteins: Spike glycoprotein (S), membrane (M), envelope (E) and nucleocapsid (N), and nonstructural proteins, such as Nsp15 protein which is exclusively present on nidoviruses and is absent in other RNA viruses, making it an ideal target in the field of drug design. A virtual screening strategy to search for potential drugs was proposed, using molecular docking to explore a library of approved drugs available in the DrugBank database in order to identify possible NSP15 inhibitors to treat Covid19 disease. We found from the docking analysis that the antiviral drugs: Paritaprevir and Elbasvir, currently both approved for hepatitis C treatment which showed some of the lowest free binding energy values were considered as repositioning drugs to combat SARS-CoV-2. Furthermore, molecular dynamics simulations of the Apo and Holo-Nsp15 systems were performed in order to get insights about the stability of these protein-ligand complexes.

Original languageEnglish
Pages (from-to)897-907
Number of pages11
JournalJournal of Computational Chemistry
Issue number13
StatePublished - 15 May 2021


  • COVID-19
  • Elbasvir
  • molecular dynamic simulation
  • Nsp15
  • Paritaprevir
  • SARS-CoV-2


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