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Phospholipids dock SARS-CoV-2 spike protein via hydrophobic interactions: a minimal in-silico study of lecithin nasal spray therapy.
Qaisrani, Muhammad Nawaz; Belousov, Roman; Rehman, Jawad Ur; Goliaei, Elham Moharramzadeh; Girotto, Ivan; Franklin-Mergarejo, Ricardo; Güell, Oriol; Hassanali, Ali; Roldán, Édgar.
  • Qaisrani MN; ICTP - The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy.
  • Belousov R; Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 7, 55099, Mainz, Germany.
  • Rehman JU; ICTP - The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy.
  • Goliaei EM; EMBL - European Molecular Biology Laboratory, 69117, Heidelberg, Germany.
  • Girotto I; Dipartimento di Scienze Chimiche e Farmaceutiche, Universitá degli Studi di Trieste, Via Giorgieri 1, 34127, Trieste, Italy.
  • Franklin-Mergarejo R; ICTP - The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy.
  • Güell O; ICTP - The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy.
  • Hassanali A; ICTP - The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy.
  • Roldán É; Comercial Douma S.L., Carrer de València 5, 08015, Barcelona, Spain.
Eur Phys J E Soft Matter ; 44(11): 132, 2021 Oct 30.
Article in English | MEDLINE | ID: covidwho-1495656
ABSTRACT
Understanding the physical and chemical properties of viral infections at molecular scales is a major challenge for the scientific community more so with the outbreak of global pandemics. There is currently a lot of effort being placed in identifying molecules that could act as putative drugs or blockers of viral molecules. In this work, we computationally explore the importance in antiviral activity of a less studied class of molecules, namely surfactants. 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 phospholipid lecithin (POPC), in water. Our microsecond simulations show a preferential binding of lecithin to the receptor-binding motif of SARS-CoV-2 with binding free energies significantly larger than [Formula see text]. Furthermore, hydrophobic interactions involving lecithin non-polar tails dominate these binding events, which are also accompanied by dewetting of the receptor binding motif. Through an analysis of fluctuations in the radius of gyration of the receptor-binding domain, its contact maps with lecithin molecules, and distributions of water molecules near the binding region, we elucidate molecular interactions that may play an important role in interactions involving surfactant-type molecules and viruses. We discuss our minimal computational model in the context of lecithin-based liposomal nasal sprays as putative mitigating therapies for COVID-19.
Subject(s)

Full text: Available Collection: International databases Database: MEDLINE Main subject: Phosphatidylcholines / Surface-Active Agents / Lecithins / Molecular Docking Simulation / Spike Glycoprotein, Coronavirus Language: English Journal: Eur Phys J E Soft Matter Journal subject: Biophysics Year: 2021 Document Type: Article Affiliation country: Epje

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Phosphatidylcholines / Surface-Active Agents / Lecithins / Molecular Docking Simulation / Spike Glycoprotein, Coronavirus Language: English Journal: Eur Phys J E Soft Matter Journal subject: Biophysics Year: 2021 Document Type: Article Affiliation country: Epje