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
Salvia officinalis
and
Artemisia dracunculus
, and assay the inhibitory effect of these compounds as well as the previously dereplicated components of
Zingiber officinale
against SARS-CoV-2 in an
in-silico
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
S. officinalis
,
A. dracunculus
, and
Z. officinale
to COV-2-SP and M
pro
. 57 compounds were dereplicated from the MeOH extracts of
S. officinalis
and
A. dracunculus
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
i
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
pro
with docking scores of -10.34, -10.126 and − 9.705 and k
i
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
in-silico
binding energies introduced several inhibitors from
Z. officinale
,
S. officinalis
, and
A. dracunculus
for the treatment of SARS-CoV-2 disease.
Supplementary Information
The online version contains supplementary material available at 10.1007/s11756-021-00881-z.
