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

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 and Elena Campione
Additional contact information
Federico Iacovelli: Structural Bioinformatics Group, Department of Biology, University of Rome “Tor Vergata”, 00133 Rome, Italy
Gaetana Costanza: Virology Unit, Department of Experimental Medicine, Tor Vergata University Hospital, 00133 Rome, Italy
Alice Romeo: Structural Bioinformatics Group, Department of Biology, University of Rome “Tor Vergata”, 00133 Rome, Italy
Terenzio Cosio: PhD Course in Microbiology, Immunology, Infectious Diseases, and Transplants (MIMIT), Department of Experimental Medicine, University of Rome Tor Vergata, 00133 Rome, Italy
Caterina Lanna: Dermatology Unit, Department of Systems Medicine, Tor Vergata University Hospital, 00133 Rome, Italy
Antonino Bagnulo: NEILOS SRL, 80063 Piano di Sorrento, Italy
Umberto Di Maio: NEILOS SRL, 80063 Piano di Sorrento, Italy
Alice Sbardella: Dermatology Unit, Department of Systems Medicine, Tor Vergata University Hospital, 00133 Rome, Italy
Roberta Gaziano: PhD Course in Microbiology, Immunology, Infectious Diseases, and Transplants (MIMIT), Department of Experimental Medicine, University of Rome Tor Vergata, 00133 Rome, Italy
Sandro Grelli: Virology Unit, Department of Experimental Medicine, Tor Vergata University Hospital, 00133 Rome, Italy
Ettore Squillaci: Department of Biomedicine and Prevention, University of Rome “Tor Vergata”, 00133 Rome, Italy
Alessandro Miani: Department of Environmental Sciences and Policy, University of Milan, 20133 Milan, Italy
Prisco Piscitelli: Health Education and Sustainable Development, University of Naples Federico II, 80125 Naples, Italy
Luca Bianchi: Dermatology Unit, Department of Systems Medicine, Tor Vergata University Hospital, 00133 Rome, Italy
Mattia Falconi: Structural Bioinformatics Group, Department of Biology, University of Rome “Tor Vergata”, 00133 Rome, Italy
Elena Campione: Dermatology Unit, Department of Systems Medicine, Tor Vergata University Hospital, 00133 Rome, Italy

IJERPH, 2022, vol. 19, issue 9, 1-22

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.

Keywords: molecular docking; molecular dynamics; MM/GBSA; Pelargonium sidoides; lactoferrin; SARS-CoV-2 (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/1660-4601/19/9/5254/pdf (application/pdf)
https://www.mdpi.com/1660-4601/19/9/5254/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jijerp:v:19:y:2022:i:9:p:5254-:d:802325

Access Statistics for this article

IJERPH is currently edited by Ms. Jenna Liu

More articles in IJERPH from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().