The inhibitory effect of vitamins on O micron virus via targeting the ACE2 receptor. In silico analysis

Abstract

Objectives: The wide and rapid spread of epidemics like COVID 19, highlighted the need for the rapid development of effective solutions. In the present work, a therapeutic approach based on the use of vitamins against the Omicron variant spike was investigated through bioinformatics tools. Methods: The inhibitory effect of vitamins A, B2, B3, C, E, D, K1 and K7 were tested in silico through a molecular docking and molecular dynamic simulation against four ACE2 grid boxes binding specifically the Omicron proteins 7T9K, 7T9L, 7WBL and 7WBP. Results: The docking study showed that vitamins K1, A, D and E bind strongly and efficiently to ACE2 receptor. High docking scores with low binding energies and strong interactions with crucial amino acids residues were generally noted for these four vitamins. The dynamic simulation analysis for 100 ns of the best docked complexes using Gromacs tools at a temperature of 300 K allowed screening vitamin A-grid2, vitamin E- grid4, vitamin K1-grid2 and vitamin D-grid 2 as the most stable complexes compared to rest of systems. Conclusion: These findings indicate that vitamins could interact directly with ACE2 receptor blocking in this way the Omicron binding to its host.

Keywords

• ACE2
• Vitamins
• Docking
• MD simulation
• O micron