Table 3.
Human NADH-cytochrome b5 reductase protein residues interact with selected polyphenols, NADPH and beta-NADH using MVD (highlighted residues are involved in H-bonding interaction with ligands) and FAD from X-ray Crystallized data of protein data bank
| Serial Number. | ligands | Interacting residues of receptor Human NADH-cytochrome b5 reductase | No. of H-bond interaction |
|---|---|---|---|
| 1. | FAD | Arg91, Pro92, Tyr93, Val108, Ile109, Lys110, Tyr112, Phe113, Phe120, Gly123, Gly124, Lys125, Ser127, Thr181, Thr184 | 13 |
| 2. | NADPH | His77, Arg91, Pro92, Tyr93, Thr94, Val108, Ile109, Try112, His117, Phe120, Gly123, Ser127, Thr181, Thr184, Pro185 | 12 |
| 3. | beta-NADH | Arg91, Pro92, Tyr93, Thr94, Val108, Ile109, Lys110, Phe113, His117, Gly123, Gly124, Lys125, Thr181, Thr184 | 10 |
| 4. | EGCG | Arg91, Tyr93, Tyr112, Phe113, His17, Phe120, Gly123, Gly124, Lys125 | 5 |
| 5. | Catechin | His77, Pro92, Tyr93, Thr94, Val108, Ile109, Thr184, Pro185, Phe300 | 6 |
| 6. | Quercetin | His77, Pro92, Tyr93, Thr94, Val108, Ile109, Thr181, Thr184, Cys273, Phe300 | 7 |
| 7. | Epicatechin | Pro92, Tyr93, Thr94, Val108, Ile109, Lys110, Thr181, Thr184, Pro185, Phe300 | 8 |
| 8. | Resveratrol | His77, Pro92, Tyr93, Thr94, Val108, Ile109, Lys110, Thr181, Thr184, Pro185, Phe300 | 5 |
Where MoleDock Score is molegro docking scoring function or Energy Score (EScore)