Table 3.
Binding affinity and molecular interactions of the six hit compounds when docked against nsp16
| S/N. | Compounds | Binding affinity (kcal/mol) | Hydrogen bond interactions (distance) | Hydrophobic interactions | Electrostatic interactions |
|---|---|---|---|---|---|
| 1 | Quercetin | −8.4 | Asp130 (3.26), Gly73 (4.10) and Leu100 (5.10) | Met131, Phe149, Tyr132, Glu71, Asp75, Ser74, Ala72, Ser98, Leu100, Cys115, Asp114 and Asp133 | Asp99, π-Anion |
| 2 | Sageone | −8.1 | Leu100 (4.25) | Met131, Phe149, Tyr132, Gly73, Gly71, Asp75, Ser74, Ala72, Ser98, Leu100, Cys115, Asp114 and Asp133 | Asp99, π-Anion |
| 3 | 11, 12-Dimethylsageone | −8.1 | Met131 (4.72) and Tyr132 (5.72) | Asn101, Ser74, Leu100, Asp114, Asp133, Cys115, Phe149, Met131, Gly71, Asp130, Asp99 and Asp75 | – |
| 4 | Deacetylbowdensine | −8.0 | Gly73 (3.70) | Ser74, Tyr132, Asp130, Phe149, Leu100, Cys115, Ala116, Asp114, Gly113, Met131, Gly71 and Asp99 | – |
| 5 | Oxopowelline | −7.9 | Phe149 (4.42), Leu100 (4.66), Cys115 (3.72), Gly148 (4.11), Tyr132 (6.94) and Asp99 (5.14) | Phe149, Met131, Cys115, Asp114, Gly113, Gly71 and Asp133 | – |
| 6 | Andrographolide | −7.9 | Gly71 (3.59), Asp99 (3.45), Asn43 (4.44) and Asp130 (4.76) | Cys46, Lys170, Tyr47, Asp75, Ser98, Leu100, Met131, Asp133, Phe149, Tyr132, Pro134 and Ser74 | – |