Table 4 Docking scores for the interaction between P. guajava compounds and DENV E and NS5 proteins
Target | Compound | Binding energy (Kcal/mol) | Hydrogen bonds | Minimum distance between H bonds (Ã…) | 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 |