METHOD: The SARS-CoV receptor structure files (viral structural components) were retrieved from the Protein Data Bank (PDB) database: membrane protein (PDB ID: 3I6G), main protease (PDB ID: 5RE4), and spike glycoproteins (PDB ID: 6VXX and 6VYB). The receptor binding pocket regions were identified by Discovery Studio (BIOVIA) for targeted docking with TBF polyphenols (genistin, kaempferol, mellein, rhoifolin and scutellarein). The ligand and SARS-CoV family receptor structure files were pre-processed using the AutoDock tools. Molecular docking was performed with the Lamarckian genetic algorithm using AutoDock Vina 4.2 software. The best pose (ligand-receptor complex) from the molecular docking analysis was selected based on the minimum binding energy (MBE) and extent of structural interactions, as indicated by BIOVIA visualization tool. The selected complex was validated by a 100 ns MD simulation run using the GROMACS software. The dynamic behaviour and stability of the receptor-ligand complex were evaluated by the root mean square displacement (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), solvent accessible surface volume (SASV) and number of hydrogen bonds.
RESULTS: At RMSD = 0, the TBF polyphenols showed fairly strong physical interactions with SARS-CoV receptors under all possible combinations. The MBE of TBF polyphenol-bound SARS CoV complexes ranged from -4.6 to -8.3 kcal/mol. Analysis of the structural interactions showed the presence of hydrogen bonds, electrostatic and hydrophobic interactions between the receptor residues (RR) and ligands atoms. Based on the MBE values, the 3I6G-rhoifolin (MBE = -8.3 kcal/mol) and 5RE4-genistin (MBE = -7.6 kcal/mol) complexes were ranked with the least value. However, the latter showed a greater extent of interactions between the RRs and the ligand atoms and thus was further validated by MD simulation. The MD simulation parameters of the 5RE4-genistin complex over a 100 ns run indicated good structural stability with minimal flexibility within genistin binding pocket region. The findings suggest that S. torvum polyphenols hold good therapeutics potential in COVID-19 management.
Methods: Three vegetable oils with different fat-soluble anti-oxidant contents were selected and par-fried potato strips were fried in these oils. Acrylamide in the French fries at different frying times (at 180 °C) and over 10 consecutive frying sessions were measured. The anti-oxidant contents and quality degradation of oils were monitored before and after the 5th and 10th consecutive frying sessions.
Results: The effect of the fat-soluble anti-oxidants in red palm oil on the acrylamide was more apparent when a prolonged frying time was used for consecutive frying sessions than when different frying conditions were used. Using red palm oil, acrylamide concentration in French fries significantly dropped to the lowest level, at 524 ng g-1, after the 10th frying session. The β-carotene content after the 10th frying session was the highest in red palm oil.
Conclusion: The use of red palm oil for deep-fat frying French fries can be a mitigation strategy to reduce acrylamide formation, but further studies are necessary to investigate the influence of different types of fat-soluble anti-oxidants on the inhibition of acrylamide formation.