Table 1 Interaction details of methyl gallate and MGSDs.

From: Lipoxygenase inhibitory synthetic derivatives of methyl gallate regulate gene expressions of COX-2 and cytokines to reduce animal model arthritis

Inhibitors

Structure

Fitness score

Glide score in kcal/mol

No. of H bonds

Interacting residues

Methyl gallate

1.311

 − 6.75

1

Tyr558

MGSD 1 [(2,2′,2″-((5-carboxybenzene-1,2,3-triyl)tris(oxy)) tri acetic acid]

1.461

 − 11.61

5

Phe177

Leu179

Asn180

Gln413

Gln557

MGSD 2 [2,2′-((5-carboxy-3-hydroxy-1,2-phenylene)bis (oxy))diacetic acid]

1.421

 − 10.32

2

Phe177

Lys409

MGSD 3 [(3-(carboxymethoxy)-4,5-dihydroxybenzoic acid]

1.372

 − 9.02

4

Ile406

Phe177

Leu179

Asn180

NDGA

0.977

 − 7.69

3

Ile406

Asn554

Ala672

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