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

Molecules

Arely Vergara-Castañeda¹  José Patricio Hernández-Contreras²  Gabriela Ramírez-Vélez²  Juan Rodrigo Salazar²  Marco A. Loza-Mejía²  Alonso Vivar-Sierra²  María José Araiza-Macías²  Rodolfo Pinto-Almazán³ 

[1] Basic and Clinical Health Sciences Research Group, Chemical Sciences School, Universidad La Salle-México, Benjamín Franklin 45, 06140 Mexico City, Mexico;Design, Isolation, and Synthesis of Bioactive Molecules Research Group, Chemical Sciences School, Universidad La Salle-México, Benjamín Franklin 45, 06140 Mexico City, Mexico;Molecular Biology in Metabolic and Neurodegenerative Diseases Laboratory, Research Unit, High Speciality Regional Hospital of Ixtapaluca (HRAEI), Carretera Federal México-Puebla Km 34.5, Ixtapaluca 56530, Mexico;

关键词: COVID-19;    SARS-CoV-2;    PUFA;    molecular docking;    spike protein;    DHA;   

DOI  :  10.3390/molecules26030711

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown