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Table 3 Docking scores of all compounds with the target protein

From: Visnagin alleviates rheumatoid arthritis via its potential inhibitory impact on malate dehydrogenase enzyme: in silico, in vitro, and in vivo studies

Compounds

Malat dehydrogenase (MDH1) protein

Docking Score (ΔGbind)

Docked complex (amino acid–ligand) interactions

VIS

-9.760

H-donor

SER242

ASN131

π- cation

HIS187

Electrostatic interactions

ILE235,

 ILE26,

 SER241

ALA246,

 LEU158,

 LEU155,

 GLY130,

 SER89,

 VAL129,

MET90

MTX

(Reference drug)

-7.012

H-donor

GLN228

H-Acceptor

ASN131

Electrostatic interactions

HIS 187,

 ILE16,

 GLY231,

 PRO91

 GLY14