Evaluation of Melongosides as Potential Inhibitors of NS2B-NS3 Activator-Protease of Dengue Virus (Serotype 2) by Using Molecular Docking and Dynamics Simulation Approach

Table 1

Molecular interactions between the chosen phytochemicals and the targeted receptor are tabulated in the docking score.

Compounds	Docking score (Kcal/mol)	Amino acid participation in bonding interaction
		Interaction of the hydrogen bond	Interaction of the hydrophobic bond
Quercetin (reference) (CID-5280343)	−8.2	Leu149 (2.96 Å), Leu149 (2.85 Å), Glu88 (2.78 Å), Glu88 (2.68 Å)	Asn152, Ala164, Ala166, Leu76, Gly148, Ile165
Melongoside P (CID-131750951)	−9.5	Glu91 (2.91 Å), Ile165 (2.83 Å), Lys74 (2.89 Å), Lys74 (2.77 Å), Trp83 (2.95 Å), Trp83 (3.18 Å), Trp83 (3.01 Å), Leu85 (2.83 Å), Leu85 (2.94 Å), Gly87 (2.53 Å), Val146 (3.28 Å)	Trp89, Thr122, Asn167, Leu115, Ala166, Val147, Glu86, Trp69
Melongoside O (CID-131750948)	−9.01	Trp83 (3.05 Å), Leu85 (2.73 Å), Ile165 (3.03 Å), Lys74 (3.17 Å), Thr118 (3.06 Å), Thr122 (2.86 Å), Lys117 (3.21 Å), Thr120 (3.08 Å)	Glu88, Ala166, Asn167, Gly121, Val147, Gly87
Melongoside G (CID-131752997)	−8.11	Gly87 (2.76 Å), Asn152 (3.11 Å), Leu149 (3.35 Å), Leu149 (3.08 Å), Ala164 (3.13 Å), Lys74 (2.90 Å), Lys74 (3.17 Å), Asp71 (3.26 Å)	Trp89, Glu91, Leu115, Ala166, Ile165, Gly148, Leu76, Trp69, Leu85, Trp83, Glu88, Asn167
Melongoside N (CID-4483043)	−7.53	Leu149 (3.03 Å), Lys74 (3.08 Å), Asn152 (3.27 Å), Asn152 (2.73 Å), Lys117 (2.94 Å), Glu91 (2.89 Å)	Gly148, Leu76, Ile165, Ala166, Trp89, Asn167, Leu115, Glu88, Ala164
Melongoside F (CID-192242)	−6.67	Lys74 (3.08), Ile165 (3.24), Asn152 (2.85)	Glu88, Leu85, Asn167, Leu76, Gly148, Ala164, Ala166, Trp83
Melongoside H (CID-3826176)	−5.00	Ile165 (2.79), Trp83 (2.89), Leu85 (3.17), Lys 74 (3.07)	Leu115, Gly91, Glu88, Val147, Gly87, Lys90, Gly148
Melongoside B (CID-11827970)	−4.63	Asn152 (2.98), Ala164 (3.27)	Glu88, Lys90, Trp89, Ile165, Leu76, Gly148, Trp83, Lys74, Ala166, Asn167