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qaisrani2020lecithin_chemrxiv_V2.pdf (5.87 MB)

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

preprint
revised on 07.10.2020 and posted on 07.10.2020 by Muhammad Nawaz Qaisrani, Jawad Ur Rehman, Roman Belousov, Elham Moharramzadeh Goliaei, Ivan Girotto, Ricardo Franklin, Oriol Güell, Ali Hassanali, Edgar Roldan

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.

History

Email Address of Submitting Author

edgar@ictp.it

Institution

ICTP - The Abdus Salam International Centre for Theoretical Physics

Country

Italy

ORCID For Submitting Author

0000-0001-7196-8404

Declaration of Conflict of Interest

The authors declare no conflicts of interest

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