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In the present study, a new secoiridoid glycoside lisianthoside II  1 , along with seven known compounds  2–8,  were isolated from  Centaurium spicatum  L. In-silico molecular docking and molecular dynamic simulation against SARS-CoV-2 Main protease (M pro ) and RNA-dependent RNA polymerase (RdRp) were conducted. The affinity docking scores revealed that  8  is the best bound ligand to M pro  active site with binding energy of −14.9877 kcal/mol (RSMD = 1.16 Å), while  6  was the highest against RdRp (−16.9572 kcal/mol, RMSD = 1.01 Å). Moreover, the molecular dynamic simulation revealed that  8  with a (Δ G ) of −7.9 kcal/mol (RMSD value of 2.6 Å) and  6  (RMSD value of 1.6 Å) and binding free energy (Δ G ) of −7.1 kcal/mol achieved the highest stability over 50 ns of MDS inside the M pro  and RdRp enzyme’s active site, respectively. Hence, the isolated compounds could be a good lead for development of new leads targeting COVID-19.

natural product research

Phytochemical and in silico studies for potential constituents from  Centaurium spicatum  as candidates against the SARS-CoV-2 main protease and RNA-dependent RNA polymerase