Table 2.
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*.