Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces

Area of Science:

• * Materials Science
• * Biophysics
• * Virology

Background:

• * The COVID-19 pandemic highlighted the need to understand SARS-CoV-2 transmission routes, including surface interactions.
• * Current research often focuses on direct adsorption, neglecting virion interactions in droplets before surface contact.
• * Long-range forces between the SARS-CoV-2 spike protein and various surfaces remain poorly understood.

Purpose of the Study:

• * To calculate interaction potentials describing long-range forces between SARS-CoV-2 spike proteins and polymeric surfaces.
• * To evaluate these interactions for both closed and open spike protein states.
• * To assess the surface affinity of Polypropylene (PP), Polyethylene Terephthalate (PET), and Polylactic Acid (PLA) for SARS-CoV-2.

Main Methods:

• * Molecular Dynamics (MD) simulations were employed to model PP, PET, and PLA surfaces.
• * Molecular Mechanics (MM) simulations were used to calculate interaction potentials per protein and global potentials.
• * Descriptors were evaluated for closed and open spike protein conformations.

Main Results:

• * Interaction potentials indicated a greater affinity of PP and PLA surfaces for SARS-CoV-2 spikes compared to PET.
• * Long-range interactions decreased in the order PP ~ PLA > PET for closed spike structures.
• * For open spike structures, the order was PLA > PP > PET, with overall small differences among surfaces.

Conclusions:

• * The study introduces novel descriptors for evaluating long-range virion-surface interactions.
• * PP and PLA demonstrate slightly higher affinity for SARS-CoV-2 than PET, relevant for droplet-surface scenarios.
• * The findings provide a basis for preliminary screening of polymeric materials for viral interaction potential, requiring further validation.