(1) background: pelargonium sidoides 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 the pelargonium sidoides compounds with lactoferrin and with SARS-CoV-2 components. (2) methods: computational methods have been applied to confirm the hypothesis of a direct interaction between PEL compounds and the lactoferrin protein and between pelargonium sidoides compounds 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 that pelargonium sidoides extracts can interact with lactoferrin without altering its structural and dynamical properties. furthermore, pelargonium sidoides 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 that pelargonium sidoides may interfere with the mechanism of infection of SARS-CoV-2, especially in the early stages.

Iacovelli, F., Costanza, G., Romeo, A., Cosio, T., Lanna, C., Bagnulo, A., et al. (2022). Interaction of Pelargonium sidoides Compounds with Lactoferrin and SARS-CoV-2: Insights from Molecular Simulations. INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH, 19(9) [10.3390/ijerph19095254].

Interaction of Pelargonium sidoides Compounds with Lactoferrin and SARS-CoV-2: Insights from Molecular Simulations

Iacovelli F.;Romeo A.;Sbardella A.;Gaziano R.;Grelli S.;Bianchi L.;Falconi M.;Campione E.
2022-04-26

Abstract

(1) background: pelargonium sidoides 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 the pelargonium sidoides compounds with lactoferrin and with SARS-CoV-2 components. (2) methods: computational methods have been applied to confirm the hypothesis of a direct interaction between PEL compounds and the lactoferrin protein and between pelargonium sidoides compounds 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 that pelargonium sidoides extracts can interact with lactoferrin without altering its structural and dynamical properties. furthermore, pelargonium sidoides 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 that pelargonium sidoides may interfere with the mechanism of infection of SARS-CoV-2, especially in the early stages.
26-apr-2022
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore MED/07 - MICROBIOLOGIA E MICROBIOLOGIA CLINICA
Settore BIO/11
English
lactoferrin
MM/GBSA
molecular docking
molecular dynamics
Pelargonium sidoides
SARS-CoV-2
Humans
Lactoferrin
Molecular Docking Simulation
Plant Extracts
SARS-CoV-2
COVID-19
Pelargonium
Iacovelli, F., Costanza, G., Romeo, A., Cosio, T., Lanna, C., Bagnulo, A., et al. (2022). Interaction of Pelargonium sidoides Compounds with Lactoferrin and SARS-CoV-2: Insights from Molecular Simulations. INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH, 19(9) [10.3390/ijerph19095254].
Iacovelli, F; Costanza, G; Romeo, A; Cosio, T; Lanna, C; Bagnulo, A; Di Maio, U; Sbardella, A; Gaziano, R; Grelli, S; Squillaci, E; Miani, A; Piscitel...espandi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/301247
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