In silico targeting SARS-CoV-2 spike protein and main protease by biochemical compounds.

UNLABELLED

Since there is no general agreement on drug treatment of SARS-CoV-2, the search for a new drug capable of treating COVID-19 is of utmost priority. This study aims to dereplicate the chemical compounds of the methanol extract of and , and assay the inhibitory effect of these compounds as well as the previously dereplicated components of against SARS-CoV-2 in an study. A molecular networking (MN) technique was applied to find the chemical constituents of the extracts. Docking analysis was also used to find the binding affinity of dereplicated components from , , and to COV-2-SP and M. 57 compounds were dereplicated from the MeOH extracts of and which include the class of polyphenols, flavonoids, coumarins, phenylpropanoids, anthocyanins, and dihydrochalcones. Molecular docking analysis indicated a high affinity of about 27 compounds from three mentioned plants against studied targets. kaempferol 3-O-rutinoside, neodiosmin, and querciturone with docking score values of -10.575, -10.208, and - 9.904 Kcal/mol and k values of 0.016606, 0.030921, and 0.051749, respectively were found to have the highest affinities against COV-2-SP. 2-phenylethyl beta-primeveroside, curcumin PE, and kaempferol 3-O-rutinoside also indicated the highest affinity against M with docking scores of -10.34, -10.126 and - 9.705 and k values of 0.024726, 0.035529, and 0.072494, respectively. MN can be successfully used for the dereplication of metabolites from plant extracts. In addition, the binding energies introduced several inhibitors from , , and for the treatment of SARS-CoV-2 disease.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s11756-021-00881-z.