Allergen fragrance molecules: a potential relief for COVID-19

Abstract Background The latest coronavirus SARS-CoV-2, discovered in China and rapidly spread Worldwide. COVID-19 affected millions of people killed hundreds thousands worldwide. There are many ongoing studies investigating drug(s) suitable for preventing and/or treating this pandemic; however, there no specific drugs or vaccines available to treat prevent SARS-CoV-2 as today. Methods Fifty-eight fragrance materials, which classified allergen molecules, were selected used study. Docking simulations carried out using four functional proteins; the Covid19 Main Protase (MPro), Receptor binding domain (RBD) spike protein, Nucleocapsid, host Bromodomain protein (BRD2), target macromolecules. Three different software, AutoDock, AutoDock Vina (Vina), Molegro Virtual Docker (MVD), running a total docking protocol with optimized energy functions used. Results compared five molecules reported literature potential against COVID-19. screening was Vina, satisfying our cut-off (? 6.5 kcal/mol) affinity confirmed by MVD. Selected analyzed flexible default settings. Ten 58 further studies. MPro BRD2 targets tested while RBD Nucleocapsid showed weak energies. According results, three Benzyl Cinnamate, Dihydroambrettolide, Galaxolide, had good affinities BRD2. While Dihydroambrettolide Galaxolide bind MPro, Sclareol Vertofix best calculated target. When results analyzed, all better expected. Benzoate Salicylate In case lowest among molecules. Conclusion Allergen readily available, cost-efficient, shown be safe human use. that several these comparable drug proteins. Thus, at correct doses could have significant health benefits.