Table 5.
The MolDock scores of natural compounds and predicted hydrogen bonds for the selected best-ranked molecules against each drug target.
| Compounds Name | MolDock Score | Number of H-Bond | Residues Interacting |
|---|---|---|---|
| Tp_Nichols130 (UvrB, Uvr ABC System Protein B) | |||
| Diospyrin (CID 308140) MW: ~374.3 g/mol |
−119.83 | 4 | Gly506, Asp508 |
| Pinoresinol (CID 234817) MW: ~358.4 g/mol |
−114.82 | 2 | His64, Asp508 |
| Potamogetonin (CID 5742898) MW: ~314.4 g/mol |
−97.81 | 4 | Gly41, Lys44, Gly506, Asp508 |
| Tp_Nichols593 (pfp, Pyrophosphate-fructose 6-phosphate 1-phosphotransferase) | |||
| Pinoresinol (CID 234817) MW: ~358.4 g/mol |
−112.67 | 5 | Ser88, Lys211, Gly260, Glu320 |
| Jacarandic acid (CID 73645) MW: ~488.7 g/mol |
−62.15 | 7 | Ser88, Ser186, Gly183, Lys211, Glu320, Ser396 |
| Texalin (CID 473253) MW: ~266.3 g/mol |
−91.57 | 4 | Gly90, Thr212, Ser186, Ile213 |
| Tp_Nichols609 (asnA, Aspartate-ammonia ligase) | |||
| Leptophyllin B (CID 10447482) MW: ~299.4 g/mol |
−141.21 | 5 | Ser111, Cys113, Asp115, Tyr218, Ser251 |
| Pinoresinol (CID 234817) MW: ~358.4 g/mol |
−132.814 | 5 | Ser49, Lys77, Ser251, Arg255 |
| Liriodenine (CID 10144) MW: ~275.1 g/mol |
−95.65 | 2 | Lys77, Arg255 |
| Tp_Nichols754 (recA, Protein RecA) | |||
| Dihydrochelirubine (CID 440589) MW: ~363.4 g/mol |
−138.94 | 4 | Gly84, Lys85, Ser83, Thr86 |
| Piperine (CID 638024) MW: ~285.3 g/mol |
−17.14 | 5 | Ser83, Gly84, Lys84, Gln207, Gly279 |
| Rhein (CID 10168) MW: ~284.2 g/mol |
−96.11 | 7 | Ser83, Gly84, Thr86, Tyr116, Asn254, Gly279 |
| Tp_Nichols990 (ndh, NADH dehydrogenase) | |||
| Leptophyllin B (CID 10447482) MW: ~299.4 g/mol |
−122.62 | 4 | Leu298, Asp32, Asn36 |
| Dicentrinone (CID 177744) MW: ~335.3 g/mol |
−111.09 | 4 | Arg33, Ala11 |
| Isosakuranetin (CID 160481) MW: ~286.3 g/mol |
−109.35 | 3 | Arg33, Ala11, Cyc42 |
| Tp_Nichols1011 (dxs, 1-deoxy-d-xylulose-5-phosphate synthase) | |||
| Pinoresinol (CID 234817) MW: ~358.4 g/mol |
−146.18 | 5 | Asp978, Thr1006, Thr32, Arg115 |
| Piperine (CID 638024) MW: ~285.3 g/mol |
−131.40 | 3 | Thr32, Arg115, Trp980 |
| Berberine (CID 2353) MW: ~336.4 g/mol |
−115.94 | 3 | Thr32, Gly979, Asn1011 |
MW = molecular weight; CID = PubChem Compound Identifier.