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Table 5 Amino residues involved in binding of the various bioactive compounds against dihydropteroate synthase

From: Antimicrobial analysis of honey against Staphylococcus aureus isolates from wound, ADMET properties of its bioactive compounds and in-silico evaluation against dihydropteroate synthase

Molecules

Amino acid residues

Docking/Vina scores (kcal/mole)

N,N-Diethylurea

K2 (LYS2), D243(ASP241), I218(ILE218), V222 (VAL222), R223 (ARG223), K4(LYS4), K244 (LYS244) and T3 (THE3)

-3.9

1,3- Cyclohexanediol

S37 (SER37), T38 (THR38), Q92 (GLN92), V36 (VAL36), G35 (GLY35), G34 (GLY34), D71 (ASP71) and N10 (ASN10)

-4.2

6-Methyl-2-heptyne

Q137 (GLN137), Q140 (GLN140), F102 (PHE102), I143 (ILE143), A144 (ALA144), G95 (GLY95), Q103 (GLN103), H99 (HIS99) and L96 (LEU96)

-3.9

N- Acetylethylenediamine

V113 (VAL133), N90 (ASN90), M115 (MET115), Q92 (GLY92), D154 (ASP154), A186 (ALA186), L184 (LEU184) and D7 (ASP77)

-3.6

Cyclopropanecarboxamide

K244 (LYS244), E245 (GLU244), T1 (THR1), K2 (LYS2), 1218 (ILE218), V222 (VAL222), T3 (THR3) and D241 (ASP241)

-3.7

N-Acetyl-L-methionine

M115 (MET115), Q92 (GLN92), N90 (ASN90), D71 (ASP 71), A186 (ALA186), S188 (SER188), K190 (LYS190), R39 (ARG223), T38 (THR38), S37 (SER37), V36 (VAL36) and N10 (ASN10)

-4.5

Succinic acid

M115 (MET115), S37(SER37), D154 (ASP154), N90 (ASN90), D7 (ASP7), A186 (ALA186), L184 (LEU184), R226 (ARG226), and K190 (LYS190)

-4.5

Trimethoprim (2,4-diamino-5-(3′,4′,5′-trimethoxybenzyl) pyrimidine)

N90 (ASN90), D71 (ASP71), N10 (ASN10), R226 (ARG226), V36 (VAL36), R39 (ARG39), S37 (SER37), K190(LYS190), G34 (GLY34), G35 (GLY35), H42 (HIS42) and I45 (ILE45)

-6.4