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Organic and Medicinal Chemistry Letters

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

From: Plant polyphenols as electron donors for erythrocyte plasma membrane redox system: validation through in silico approach

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
  1. Where MoleDock Score is molegro docking scoring function or Energy Score (EScore)
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