Isovalencenal for COVID-19

Abstract Coronavirus disease (COVID-19) pandemic is caused by severe acute respiratory syndrome coronavirus 2 (SARSCoV-2). Although many vaccines have been developed against the virus, problems associated with vaccine resistance, vaccine apathy and the evolution of variants of the virus with increased transmissibility calls for the development of more effective and affordable drugs to combat the disease. Natural source drugs are regarded as an essential part of the therapy regimen for COVID-19 treatment and other viral respiratory infections as such needs to be exploited for the treatment of the virus globally. The study aimed to computationally screen the phytochemicals of some Nigerian plants used in the therapy of common cold for anti-COVID-19 activity. Phytochemical analysis of the plant extracts was performed employing standard techniques, while Gas chromatography–mass spectrometry was used to detect the bioactive compounds present in the extracts. The selected plant bioactive compounds were docked against the SARS-CoV-2 Main protease (Mpro), RNA-dependent RNA polymerase (RdRp), and S protein-ACE2 targets, while Lopinavir, Remdesivir and Favipiravir were included as standard ligands. The phytochemical constituents of the extracts were steroids, flavonoids, saponins, tannins, phenols, glycosides, terpenoids, and alkaloids. All the bioactive compounds exhibited acceptable drug-likeness and good oral bioavailability prediction, in addition to 89% of the compounds having slightly or practically non-oral toxicity using SwissADME and ProTox-II prediction servers. The overall result suggested that 3-Epimoretenol, Beta-Amyrin acetate, Methyl 3-oxours-12-en-23-oate, 20(29)-Lupenol acetate and Lanosterol acetate are the top most promising therapeutic bioactive natural compounds with antiviral activity against the SARS-CoV-2 Mpro, RdRp and spike protein when compared to standard drugs. Taken together, data obtained reveal that these bioactive natural compounds may have a very good potential as anti-COVID-19 therapy.