Skip to main content

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