Lecithin as a Putative Biodegradable Blocker of SARS-CoV-2
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Understanding the physical and chemical properties of viral infection at molecular scales is a major challenge of the scientific community in the fight against the Coronavirus (COVID-19) pandemic. We employ all-atoms molecular dynamics simulations to study the interaction between the receptor-binding domain of the SARS-CoV-2 spike protein and the surfactant lecithin in water solutions. Our microsecond simulations reveal a preferential binding of lecithin to the receptor-binding motif (RBM) of SARS-CoV-2. Furthermore, we find that the lecitin-RBM binding events are mainly dominated by the hydrophobic interactions, which are accompanied by dewetting of water molecules near the RBM. These proof-of-concept simulations provide a demonstration of the use of biodegradable phospholipids as blockers of binding of SARS-CoV-2 with the human Angiotensin-Converting Enzyme 2 (ACE2) receptor.