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Article Publish Status: FREE
Abstract Title:

Interaction ofCompounds with Lactoferrin and SARS-CoV-2: Insights from Molecular Simulations.

Abstract Source:

Int J Environ Res Public Health. 2022 04 26 ;19(9). Epub 2022 Apr 26. PMID: 35564648

Abstract Author(s):

Federico Iacovelli, Gaetana Costanza, Alice Romeo, Terenzio Cosio, Caterina Lanna, Antonino Bagnulo, Umberto Di Maio, Alice Sbardella, Roberta Gaziano, Sandro Grelli, Ettore Squillaci, Alessandro Miani, Prisco Piscitelli, Luca Bianchi, Mattia Falconi, Elena Campione

Article Affiliation:

Federico Iacovelli

Abstract:

(1) Background:extracts and lactoferrin are two important natural, anti-inflammatory, and antiviral agents, which can interfere with the early stages of SARS-CoV-2 infection. Molecular docking and molecular dynamics simulation approaches have been applied to check for the occurrence of interactions of thecompounds with lactoferrin and with SARS-CoV-2 components. (2) Methods: Computational methods have been applied to confirm the hypothesis of a direct interaction betweencompounds and the lactoferrin protein and betweencompounds and SARS-CoV-2 Spike, 3CLPro, RdRp proteins, and membrane. Selected high-score complexes were structurally investigated through classical molecular dynamics simulation, while the interaction energies were evaluated using the molecular mechanics energies combined with generalized Born and surface area continuum solvation method. (3) Results: Computational analyses suggested thatextracts can interact with lactoferrin without altering its structural and dynamical properties. Furthermore,compounds should have the ability to interfere with the Spike glycoprotein, the 3CLPro, and the lipid membrane, probably affecting the functional properties of the proteins inserted in the double layer. (4) Conclusion: Our findings suggest thatmay interfere with the mechanism of infection of SARS-CoV-2, especially in the early stages.

Study Type : In Vitro Study

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