Table 3.
Docking statistics of target proteins against plant compounds.
| Compounds Name and ID | FUR Protein | UDP Protein | lpxB Protein | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Binding Affinity | Inhibition Constant | RMSD | Interacting Residues | Binding Affinity | Inhibition Constant | RMSD | Interacting Residues | Binding Affinity | Inhibition Constant | RMSD | Interacting Residues | |
| Adenine (190) | −18.7 | 67.1 μM | 0.9 | Asn A72,Phe A73,Gly A75,Glu A74 | −11.6 | 58.7 μM | 2.5 | Cys A119,His A195,Tyr A125,Lys A167,Asp A122,Met A172 | −15.3 | 69.9 μM | 1.8 | Phe A153,Trp B301,Lys B304 |
| Mollugin (124219) |
−16.2 | 72.2 μM | 1.2 | Glu A74,Arg B70,Gly A76,Asn A72,Gly A75 | −19.8 | 75.2 μM | 0.7 | Tyr A125,Cys A119,Met A172,His A197 | −18.8 | 89.6 μM | 1.1 | Trp B301,Phe A153,Lys B 304 |
| xanthohumol C (10338075) |
−14.5 | 85.2 μM | 1.8 | Tyr B128,Asn B72,Gly A75, | −15.3 | 80.1 μM | 1.5 | Ala A153,Ala A45,Met A156 | −16.2 | 72.7 μM | 0.8 | Leu A147,Leu B314,Phe A153,Trp B301 |
| Sakuranetin (73571) |
−13.6 | 76.4 μM | 0.8 | Tyr B128,Asn A72,Asp B63 | −14.9 | 90.3 μM | 2.1 | Ser A160,Asn A79,Phe A 128,Ala A163,Asn A164 | −19.3 | 80.2 μM | 2.3 | Phe A153,Lys B304,Leu B317,Lys B308 |
| Toosendanin (115060) | −13.1 | 93.1 μM | 2.0 | His A132,Thr B69,Gly A75,GluA74,Asp B63 | −17.6 | 63.9 μM | 0.9 | Asn A164,Arg A80,Asn A79,His A10 | −14.3 | 70.4 μM | 2.9 | Lys B308,Arg A156,Ser A124,Trp B301 |