Since the identification of COVID-19 in China in December 2019, scientists and researchers have been continuously discovering and proposing drugs for this disease. Many efforts have been made to examine medicinal plants known for their benefits in treating infectious diseases and for their actions in boosting of the immune system. Repurposing of FDA-approved antiviral drugs has also been advanced. However, no effective antiviral drug specific to COVID-19 is currently available. To contribute in the search for drugs against this disease, the present study aims to identify secondary metabolites (or phytomolecules) possessing an inhibitory effect on the replication of SARS-CoV-2, the etiological agent of COVID-19. 76 secondary metabolites from 16 aromatics medicinal plants from Madagascar were uploaded to the PubChem server. Then, they were docked with 5 non-structural proteins (nsps) of SARS-CoV-2, including the main protease, the papain-type protease, the RNA-dependent RNA polymerase, the helicase and the 2'-O-methyltransferase, using the Autodock Vina program integrated in the PYRIX 0.8 software. The results show that 5 secondary metabolites of Cinnamosma fragrans (Capsicodendrin, Ugandensolide, Cinnamolide, Tocotrienol and Pereniporin B) have good affinity with the 5 nsps of SARS-CoV-2 and can inhibit its functions in viral replication. Therefore, these phytomolecules could be used in the development of antiviral drugs against SARS-CoV-2 and COVID-19. Nevertheless, further in vitro and in vivo studies should be performed to valorize these results obtained by the in silico method.
Many researchers have made efforts to generate genotype-matched and subunit vaccines for Newcastle disease (ND). During the design process, we found that they only considered certain characteristics of the virulent strains. As a result, the resulting vaccines are still poorly effective against new emerging strains of ND virus (NDV). This analysis suggests that consideration of various characteristics of virulent strains in the design is necessary to increase the efficacy of these new vaccines. Thus, analysis of mutations in viral proteins targeted in the design such as fusion proteins (F) and hemagglutinin-neuraminidase (HN) is essential. For this reason, the present study aims to analyze mutations in these two proteins in twelve NDV strains isolated in Madagascar. To achieve this, we employed bioinformatics methods such as sequence alignment, molecular modeling, 3D structure comparison and mutation impact prediction via bioinformatics software and servers. As results, we identified respectively 26 and 41 mutations in the F and HN proteins of the Madagascar isolates. All these mutations have an impact on the stability of the protein. However, only 6 mutations (D344N, G303V, P315S, E347K, P391S and E495S) have an impact on their 3D structures. Finally, the 3 mutations (A477T, G303V and P315S) also affect the functions of these two proteins. In conclusion, we have identified 67 mutations that may affect the stability, structures, and functions of NDV F and HN proteins. Further studies are needed to know their effects on the antigenicity and immunogenicity of these two proteins.
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