Table 3.
Interactions of the ligands with 3ClPro residues.
| Ligand | Binding Affinity | Type of Interaction | Residue Information |
|---|---|---|---|
| Myricitrin | −9.6 | Hydrophobic | Tyr54, Met49, Met165, Phe140, Leu141, Cys145, Leu27 |
| Polar | His41, Gln189, His 164, His163, His172, Asn142, Ser144, Thr26 | ||
| Hydrogen bond | Asp187 | ||
| Quercetin-3-O-glucuronide | −9.4 | Hydrophobic | Leu27, Met49, Tyr54, Met165, Phe140, Leu141, Cys145 |
| Polar | His41, Gln189, His164, His163, His172, Asn142, Ser144, Thr26 | ||
| Hydrogen bond | Asp187, Phe140, His163 | ||
| Kaempferol-3-O-glucuronide | −9.1 | Hydrophobic | Met49, Tyr54, Pro168, Leu167, Met165, Phe140, Leu141, Cys145 |
| Polar | His41, Gln189, Thr190, Gln192, His164, His163, Ser144 | ||
| Hydrogen bond | Asp187, Leu141 | ||
| Astragalin | −9 | Hydrophobic | Met49, Cys145, Leu141, Phe140, Met165, Pro168, Ala191, Tyr54 |
| Polar | His41, Ser144, His163, His164, Gln189, Thr190, Gln192 | ||
| Hydrogen bond | Arg188, Thr190 | ||
| Ellagic Acid-O-Arabinoside | −9 | Hydrophobic | Cys145, Leu141, Phe140, Met165, Pro168, Ala191 |
| Polar | Ser144, Asn142, His163, Gln189, Thr190, Gln192 | ||
| Hydrogen bond | Gly143 | ||
| Kaempferol-3-O-rutinoside | −9 | Hydrophobic | Tyr54, Cys44, Met49, Met165, Phe140, Leu141, Cys145 |
| Polar | His41, His164, Gln189, Thr190, Gln192, Asn142, Ser144, Thr26 | ||
| Hydrogen bond | Gln189 | ||
| Isocorilagin | −9 | Hydrophobic | Phe140, Leu141, Met165, Cys145, Met49, Leu50 |
| Polar | His172, His164, His163, Ser144, His41, Thr190, Gln189 | ||
| Hydrogen bond | Glu166, Thr190 | ||
| Furosin | −9 | Hydrophobic | Leu27, Cys145, Leu141, Phe140, Pro168, Leu167, Met165, Met49 |
| Polar | His41, His163, His164, Asn142, His172, Ser144, Thr25, Thr26 | ||
| Hydrogen bond | Glu166, Thr26 | ||
| Trigalloylglucose | −9 | Hydrophobic | Tyr54, Pro52, Val186, Phe185, Pro184, Tyr182, Phe181, Cys85, Met82 |
| Polar | Asn53, Asn180, Asn84, Gln83 | ||
| Hydrogen bond | Arg40 (three hydrogen bonds), Glu55, Met82, Gly183 (two hydrogen bonds), Arg188 | ||
| Phyllanthusiin B | −8.9 | Hydrophobic | Met165, Pro168, Phe140, Leu141, Cys145 |
| Polar | His163, His164, His41, Ser144, Asn142, Gln189 | ||
| Hydrogen bond | Asn142 | ||
| Ritonavir | Hydrogen | Glu166, Gln189, Thr190 | |
| Electrostatic | His41, Glu166 | ||
| Hydrophobic | His41, Cys145 | ||
| Lopinavir | Hydrogen bond | Glu166, Thr190, Gln189 | |
| Hydrophobic | Ala191, Pro168, Met49 |