Interdiction of Protein Folding for Therapeutic Drug Development in SARS CoV-2

Fernando Bergasa-Caceres, Herschel A. Rabitz

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


In this article, we predict the folding initiation events of the ribose phosphatase domain of protein Nsp3 and the receptor binding domain of the spike protein from the severe acute respiratory syndrome (SARS) coronavirus-2. The calculations employ the sequential collapse model and the crystal structures to identify the segments involved in the initial contact formation events of both viral proteins. The initial contact locations may provide good targets for therapeutic drug development. The proposed strategy is based on a drug binding to the contact location, thereby aiming to prevent protein folding. Peptides are suggested as a natural choice for such protein folding interdiction drugs.

Original languageEnglish (US)
Pages (from-to)8201-8208
Number of pages8
JournalJournal of Physical Chemistry B
Issue number38
StatePublished - Sep 24 2020

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry


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