Table 7 Molecular Docking result of thiamine molecule with different antifungalproteins

From: Comprehensive analysis of florasulam: crystal structure, reactivity, sensitivity, and bioactivity using structural, spectroscopic, and computational approaches

Protein (PDB ID)

Bonded residues

Bond distance

(Aͦ)

Inhibition Constant

Binding energy

(kcal/mol)

Ligand efficiency

Intermolecular energy

(kcal/mol)

1YHY

ARG 502

3.31

116.04 µM

−5.37

−0.22

−6.56

ARG 502

2.92

ARG 502

2.97

SER 186

2.42

ARG 246

3.77

PRO 247

3.38

ASP 414

3.65

PRO 188

3.58

ASP 185

3.31

GLY 308

3.49

ASP 414

3.54

1YI0

VAL 415

1.97

36.15 µM

−6.06

−0.25

−7.25

SER 186

2.31

SER 186

2.23

ARG 246

2.95

PRO 247

2.94

PRO 247

1.87

GLY 309

2.56

GLY 309

2.62

GLY 309

2.73

ASP 414

3.17

ILE 394

3.19

ASP 185

2.55

GLY 245

3.42

GLY 371

3.12

1Z8N

ARG 246

2.91

66.7 µM

−5.7

−0.24

−6.89

GLY 371

2.38

VAL 415

2.01

SER 186

2.41

SER 186

2.93

GLY 371

1.94

ASP 395

1.91

ASP 414

3.64

ASP 185

3.08

GLY 371

3.05

ILE 394

2.62

ASP 395

3.65

3EA4

HIS 352

2.14

59.56 µM

−5.76

−0.24

−6.96

GLY 350

2.79

HIS 352

2.46

HIS 352

2.21

SER 507

3.64

LEU 332

2.83

LEU 349

2.59

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