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Table 3 Summary of binding affinities and ligand-amino acid interactions

From: Discovery and identification of potential anti-melanogenic active constituents of Bletilla striata by zebrafish model and molecular docking

Protease

Ligand

Binding Energy (kcal/mol)

H-Bond

lipophilic

Tyrosinase

1,8-bis(p-hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol

−10.2

–

Lys233, Leu229, Arg114, Glu451, Arg230, Pro115, Gly107, Pro445, Met452, Tyr226, Ser106, Asn459

blestrin D

−10.0

Arg114, Glu451

Pro446, Pro445, Ser106, Gly107, Cys113, Lys233, Arg230, Pro115, Tyr226, Leu229, Met452

2,7-dihydroxy-1,6-bis(p-hydroxybenzyl)-4-methoxy-9,10dihydrophenanthrene

−9.7

Glu232, Gln236, Lys223, Cys113, Glu451, Ser106,

Leu229, Ile128, Pro115, Tyr226, Val447, Gly107, Thr112

Adenylate cyclase

blestrin D

−12.1

Val167

Leu166, Lys95, Phe45, Ala97, Asn412, Arg416, Ala415, Val172, Phe336, Phe338, Arg176, Leu102, Met337

blestrin B

−11.9

Met337, Val167

Met419, Phe338, Phe45, Lys95, Leu166, Phe165, Phe336, Leu102, Ala97, Phe296, Ala415, Arg416

3,3′,5-trimethoxybibenzyl

−11.6

Asp47, Asn180

Ala100, Leu345, Ala97, Phe336, Phe296, Met419, Ala415, Met418, Lys95, Leu166, Val335, Phe165, Leu102, Phe45, Phe338, Arg176, Gln179