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Table 6 Binding scores, bond interaction type, and distance of the complexes formed

From: In silico QSAR and molecular docking simulation of some novel aryl sulfonamide derivatives as inhibitors of H5N1 influenza A virus subtype

Name

Binding score (kcal/mol)

Distance (A°)

Type

From

From chemistry

To

To chemistry

Complex 2

− 5.55

2.4406

Conventional hydrogen bond

A: HIS37

H-donor

LIGAND 2: S

H-acceptor

2.0507

Conventional hydrogen bond

C: HIS37

H-donor

LIGAND 2: O

H-acceptor

2.2368

Conventional hydrogen bond

C: 3081

H-donor

LIGAND 2: N

H-acceptor

2.4815

Conventional hydrogen bond; halogen (fluorine)

C: 3081

H-donor; halogen acceptor

LIGAND 2: F

H-acceptor; halogen

4.53254

Π-sulfur

LIGAND 2:S

Sulfur

C: HIS37

Π-orbitals

5.88837

Π-sulfur

LIGAND 2:S

Sulfur

D: HIS37

Π-orbitals

4.42545

Π-sulfur

LIGAND 2:S

Sulfur

A: HIS37

Π-orbitals

4.2498

Hydrophobic: amide-Ï€ stacked type

A:ILE33: C, O; GLY34:N

Amide

LIGAND: S

Π-orbitals

Complex 3

− 5.35

2.96974

Conventional hydrogen bond; halogen (fluorine)

A: GLY34

H-donor; halogen acceptor

LIGAND 3: F

H-acceptor; halogen

2.38373

Conventional hydrogen bond

B: HIS37

H-donor

LIGAND 3: S

H-acceptor

2.2347

Conventional hydrogen bond

C: 3081

H-donor

LIGAND 3: N

H-acceptor

2.03319

Conventional hydrogen bond

D: HIS37

H-donor

LIGAND 3: O

H-acceptor

2.81242

Halogen (fluorine)

A: ALA30: O

Halogen acceptor

LIGAND: F

Halogen

3.2736

Sulfur-X

LIGAND 3:S

Sulfur

B:HIS37

O, N, S

5.86369

Π-sulfur

LIGAND 3:S

Sulfur

A: HIS37

Π-orbitals

4.58675

Π-sulfur

LIGAND 3:S

Sulfur

D:HIS37

Π-orbitals

4.34348

Π-sulfur

LIGAND 3:S

Sulfur

B: HIS37

Π-orbitals

4.23582

Hydrophobic: amide-Ï€ stacked type

B: ILE33: C, O; GLY34: N

Amide

LIGAND: 3

Π-orbitals

5.28628

Hydrophobic: Π-alkyl

LIGAND: 3

Π-orbitals

B: ILE33

Alkyl

Complex 8

− 5.22

2.59672

Conventional hydrogen bond

A: HIS37

H-donor

LIGAND 8: O

H-acceptor

3.96007

Π-sigma

LIGAND 8: C

C–H

B: HIS37

Π-orbitals

4.30161

Π-sulfur

LIGAND 8:S

Sulfur

B: HIS37

Π-orbitals

5.97967

Π-sulfur

LIGAND 8:S

Sulfur

C: HIS37

Π-orbitals

3.76195

Hydrophobic

Π-π stacked

LIGAND 8

Π-orbitals

LIGAND 8

Amantadine complex (standard drug)

− 4.8

3.79824

Carbon–hydrogen bond

D: GLY34: CA

H-acceptor

Amantadine

H-acceptor

5.03056

Hydrophobic (Π-alkyl)

B: HIS37

Alkyl

Amantadine

Alkyl

5.3256

Hydrophobic(Π-alkyl)

C: HIS37

Alkyl

Amantadine

Alkyl

5.03507

Hydrophobic(Π-alkyl)

C: HIS37

Alkyl

Amantadine

Alkyl