In Silico Study of Polyunsaturated Fatty Acids as Potential SARS-CoV-2 Spike Protein Closed Conformation Stabilizers: Epidemiological and Computational Approaches

Autor: Arely Vergara-Castañeda, María José Araiza-Macías, Juan R. Salazar, Marco A. Loza-Mejía, Rodolfo Pinto-Almazán, Alonso Vivar-Sierra, Gabriela Ramírez-Vélez, José Patricio Hernández-Contreras
Rok vydání: 2021
Předmět:
Cell type
In silico
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
Linoleic acid
Pharmaceutical Science
Molecular Dynamics Simulation
spike protein
Article
Analytical Chemistry
lcsh:QD241-441
Eating
03 medical and health sciences
chemistry.chemical_compound
0302 clinical medicine
lcsh:Organic chemistry
Fatty Acids
Omega-3
Drug Discovery
Humans
Computer Simulation
030212 general & internal medicine
Physical and Theoretical Chemistry
Receptor
030304 developmental biology
chemistry.chemical_classification
0303 health sciences
SARS-CoV-2
Organic Chemistry
COVID-19
Spike Protein
molecular docking
Virus Internalization
Molecular Docking Simulation
DHA
Enzyme
Seafood
chemistry
Biochemistry
Chemistry (miscellaneous)
Spike Glycoprotein
Coronavirus
Fatty Acids
Unsaturated
Molecular Medicine
PUFA
Polyunsaturated fatty acid
Zdroj: Molecules
Volume 26
Issue 3
Molecules, Vol 26, Iss 711, p 711 (2021)
ISSN: 1420-3049
DOI: 10.3390/molecules26030711
Popis: SARS-CoV-2 infects host cells by interacting its spike protein with surface angiotensin-converting enzyme 2 (ACE2) receptors, expressed in lung and other cell types. Although several risk factors could explain why some countries have lower incidence and fatality rates than others, environmental factors such as diet should be considered. It has been described that countries with high polyunsaturated fatty acid (PUFA) intake have a lower number of COVID-19 victims and a higher rate of recovery from the disease. Moreover, it was found that linoleic acid, an omega-6 PUFA, could stabilize the spike protein in a closed conformation, blocking its interaction with ACE2. These facts prompted us to perform in silico simulations to determine if other PUFA could also stabilize the closed conformation of spike protein and potentially lead to a reduction in SARS-CoV-2 infection. We found that: (a) countries whose source of omega-3 is from marine origin have lower fatality rates
and (b) like linoleic acid, omega-3 PUFA could also bind to the closed conformation of spike protein and therefore, could help reduce COVID-19 complications by reducing viral entrance to cells, in addition to their known anti-inflammatory effects.
Databáze: OpenAIRE
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