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Table 4 Docking scores for the interaction between P. guajava compounds and DENV E and NS5 proteins

From: In vitro and in silico anti-dengue activity of compounds obtained from Psidium guajava through bioprospecting

Target

Compound

Binding energy (Kcal/mol)

Hydrogen bonds

Minimum distance between H bonds (Å)

Residues forming H bonds

Residues participating in hydrophobic interactions

E

SURAMIN

- 7.9

5

2.88

Val2, Lys3, Tyr106, Lys361

Leu4, Pro179, Lys181, Leu182, Glu191, Ser192, Asp362

GALLIC ACID

- 4.9

3

2.97

Tyr106, Ser192, Lys361

Ala105,Lys181, Glu191, Ile194, Asp362

NARINGIN

- 8.0

9

2.71

Lys3, Tyr106, Trp107, Lys175, Glu191, Ser192, Lys361

Ala105, Gln178, Pro179, Pro180, Lys181, Ile194, Asp362

QUERCETIN

- 6.6

2

2.86

Lys361

Leu4, Ala105, Ty106, Trp107, Pro179, Lys181

CATECHIN

- 6.4

4

2.70

Pro179, Pro180, Glu191, Ser192

Ala105, Tyr106, Lys181

HESPERIDIN

- 8.2

11

2.83

Lys3, Ala105, Trp107, Ser192, Gly330, Ser331, Lys361

Pro180, Lys181, Glu191, Asp329

NS5

SURAMIN

- 12

7

2.80

Gly536, Thr539, Asn609, Ser661, Asp663, His798

Gln350, Phe354, Val358, Ala535, Asp538, Gln597, Arg598, Ser600, Thr605, Tyr606, Gly662, Lys689, Cys709, Trp795, Ser796, Ile797

GALLIC ACID

- 5.3

4

2.87

Trp477, Lys578, Gly601

Val450, Arg481, Lys575, Val576, Val577, Gly599, Gln602

NARINGIN

- 8.4

5

2.80

Trp477, Gln597, Gly601, Gln602

Trp302, Gln350, Phe354, Val358, Val450, Arg481, Asp538, Thr539, Lys578, Val576, Val577, Val579, Arg598, Ser600

QUERCETIN

- 7.8

1

2.92

Trp477

Val353, Phe354, Val358, Arg481, Lys577, Val577, Val579, Gly599, Gly601, Gln602

CATECHIN

- 7.2

6

2.73

Ser600, Tyr606, Asn609, Ser661, Asp663, His798

Thr605, Gly662, Ile797

HESPERIDIN

- 8.8

7

2.86

Asp533, Asp538, Asn609, Asp663, Lys689, Arg729, His798

Tyr606, Gly662, Asp664, Cys709, Ser710, His711, Thr794, Ser796, Ile797