Lecithin as a Putative Biodegradable Blocker of SARS-CoV-2

Abstract

<p>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.</p>

Druggability of Cavity Pockets Within SARS-CoV-2 Spike Glycoprotein and pharmacophore-based Drug Discovery

“…Potential drug targets for SARS-CoV-2 include spike glycoprotein, envelope protein, membrane protein, nucleocapsid protein (N), proteases, Nsp1, Nsp3 (Nsp3b, Nsp3c, Nsp3e), Nsp7 Nsp8 complex, Nsp9-Nsp10 and Nsp14-Nsp16, ORF7a, helicase and RdRp [13,14]. Several studies already worked on drug discovery of viral targets like 3CLpro, PLpro and RdRp [44,45], Mpro [45][46][47][48][49][50][51][52][53], Nsp3 [54], EndoU [55,56] and spike glycoprotein [57][58][59].…”