Evaluation of the Inhibitory Activities of Ferula gummosa Bioactive Compounds against the Druggable Targets of SARS-CoV-2: Molecular Docking Simulation

SARS-CoV-2, an infectious disease caused by a novel strain that belongs to a large family of coronaviruses, has emerged as a global health threat. This viral disease affects the epithelial cells of the respiratory system and eventually leads to pneumonia. Using medicine derived from natural and safe herbs could be an alternative way of preventing or even treating severe respiratory disorders. This research has been conducted to evaluate the anti-inflammatory potential of Ferula gummosa Boiss. in preventing Covid-19. Molecular docking simulation was performed on the 18 components of Ferula gummosa against known active binding sites of SARS-CoV-2. The results revealed that these compounds inhibited the vital proteins of SARS-CoV-2, including 6LU7, 6EX1, 6W9C, and 6M71. According to the docking scores (DS) and inhibition constants (Ki), the most potent anti-coronavirus activity is expressed in the order: Δ-Cadinen > β-eudesmol > Bulnesol. The docking results revealed that the natural components of Ferula gummosa, mainly Δ-Cadinene, could be considered a valuable resource for preventing the infection of SARS-CoV-2.