Alice Romeo sotto la guida del Prof. Mattia Falconi del Dipartimento di Biologia, Gruppo di Bioinformatica Strutturale, Università di Roma Tor Vergata, ha pubblicato un lavoro dal titolo: Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors sulla rivista Virus Research (Elsevier).

The emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has led to a renewed interest in studying the role of the spike S glycoprotein in regulating coronavirus infections in the natural host. The research group performed a virtual screening simulation with the aim to identify novel molecules that could be used as fusion inhibitors. The spike glycoprotein structure has been completed using modeling techniques and its inner cavity, needful for the postfusion transition of the trimer, has been scanned for the identification of strongly interacting available drugs. The stability of the protein-drug top complexes has been tested using classical molecular dynamics simulations. The free energy of interaction of the molecules to the spike protein has been evaluated through the MM/GBSA method and per-residue decomposition analysis. Results have been critically discussed considering previous scientific knowledge concerning the selected compounds and sequence alignments have been carried out to evaluate the spike glycoprotein similarity among the betacoronavirus family members. Finally, a cocktail of drugs that may be used as SARS-CoV-2 fusion inhibitors has been suggested.

Il lavoro è stato recentemente segnalato da diverse agenzie di stampa:

https://www.adnkronos.com

https://www.agi.it

https://www.ncbi.nlm.nih.gov

http://materials-phd.uniroma2.it