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. 2020 Dec 11:1–11. doi: 10.1080/07391102.2020.1860133

Table 2.

Binding energy scores and interaction profile of the phytocompounds with SARS-CoV-2 main protease Mpro.

Plant Ligands Binding energy scores (kcal/mol) Predicted Inhibition Constant (Ki) (μM) Interacting residues
SARS-CoV-2 protease Mpro (6LU7)
Justicia adhatoda Anisotine −8.4 ± 0.02 0.70 Met165, Gln189, Gly143, His41*
Adhatodine −7.9 ± 0.01 1.60 His41, Met165, Gln189, Thr26
Vasicoline −7.4 ± 0.01 3.74 Met165, Glu166, Gln189
Beta-sitosterol −6.7 ± 0.02 12.20 Met165, Pro168
Vasicolinone −7.3 ± 0.01 4.42 Met165, Glu166, Gly143, Ser144, Cys145
Vasicine −5.8 ± 0.03 55.74 Met165, Gln189
Ocimum sanctum Beta-carotene −7.8 ± 0.01 1.90 Thr25, Thr26, Met165, Pro168, Gln189, Ala191
Eugenol −7.6 ± 0.02 2.67 Met49, Met165, Gln189, Glu166, His41*
Caryophyllene −7.1 ± 0.01 6.21 Pro168, Gln189
Carvacrol −5.8 ± 0.02 55.75 Thr25
Cineole −5.3 ± 0.01 129.69 Thr25, Leu27, Gly143
Swertia chirata Amarogentin −8.0 ± 0.01 1.36 Met165, Glu166, His41
Mangiferin −7.8 ± 0.02 1.90 Met165, Gln189, Leu141, Gly143, Ser144, His164, Glu166, Thr190
Beta-amyrin −6.9 ± 0.01 8.70 Asn142, Met165, Glu166, Gln189
Swerchirin −6.8 ± 0.01 10.30 Met165, Gln189, His164, Glu166, His41*
Swertianin −6.4 ± 0.03 20.24 Met165
  Swertiamarin −6.8 ± 0.01 10.30 Met49, Asn142, Gly143, Leu141, Ser144, His163, Glu166

Hydrophobic interactions are marked in italics, hydrogen bonds are highlighted in bold and π-stacking are displayed with*.