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Table 10 Interactions between compounds with a therapeutic target (DNV-2-NS-2B/NS-3 PDB 6M01)

From: Molecular docking and QSAR theoretical model for prediction of phthalazinone derivatives as new class of potent dengue virus inhibitors

Compound ID Amino acid residue Interaction distance (Å) Type (ΔG) Binding energy (Kcal/mol)
1 Vs. 6mo1 B:GLN64 2.21658 Conventional Hydrogen Bond − 8.7
A:LEU1018 2.33101 Conventional Hydrogen Bond
B:GLU66 3.30183 Halogen (Fluorine)
B:ALA1108 3.49375 Halogen (Fluorine)
B:GLU62 3.54375 Pi-Anion
B:ALA1108 2.70466 Pi-Donor Hydrogen Bond
B:ALA57 4.87127 Alkyl
B:LEU1098 5.29588 Alkyl
B:PRO1106 5.00654 Alkyl
B:ALA1108 5.03772 Alkyl
B:ALA65 5.43738 Pi-Alkyl
B:ARG1107 4.83196 Pi-Alkyl
B:ALA1108 4.58092 Pi-Alkyl
2 Vs. 6mo1 A:TYR1023 2.80588 Conventional Hydrogen Bond − 8.8
B:GLN64 2.18891 Conventional Hydrogen Bond
B:GLU66 2.54142 Conventional Hydrogen Bond; Halogen
A:LEU1018 2.33372 Conventional Hydrogen Bond
B:ALA65 3.06887 Carbon Hydrogen Bond; Halogen
B:GLN64 3.29816 Halogen (Fluorine)
B:ALA1108 3.38615 Halogen (Fluorine)
B:ALA1108 2.58947 Pi-Donor Hydrogen Bond
B:ALA57 4.93795 Alkyl
B:LEU1098 4.7028 Alkyl
B:PRO1106 5.11146 Alkyl
B:ALA1108 4.61181 Alkyl
B:PRO1106 4.88773 Pi-Alkyl
B:ALA65 5.39978 Pi-Alkyl
B:ARG1107 4.82916 Pi-Alkyl
B:ALA1108 4.45163 Pi-Alkyl
7 Vs. 6mo1 B:GLN64 2.31071 Conventional Hydrogen Bond − 8.7
B:GLU66 2.33594 Conventional Hydrogen Bond; Halogen
B:ALA65 3.05757 Carbon Hydrogen Bond; Halogen
A:LEU1018 3.593 Carbon Hydrogen Bond
B:GLN64 3.45412 Halogen (Fluorine)
B:ALA1108 3.18305 Halogen (Fluorine)
B:ALA1108 2.66277 Pi-Donor Hydrogen Bond
B:ALA57 4.78348 Alkyl
B:LEU1098 5.00203 Alkyl
B:PRO1106 4.65372 Alkyl
B:ALA1108 4.90607 Alkyl
B:PRO1106 5.46319 Pi-Alkyl
B:ALA65 5.33194 Pi-Alkyl
B:ARG1107 4.86108 Pi-Alkyl
B:ALA1108 4.50071 Pi-Alkyl
11 Vs. 6mo1 A:ARG55 2.1633 Conventional Hydrogen Bond − 8.3
B:GLN64 2.97358 Conventional Hydrogen Bond
B:ALA1108 2.81224 Conventional Hydrogen Bond
A:LEU53 3.48199 Carbon Hydrogen Bond
A:LYS1061 3.57148 Carbon Hydrogen Bond
B:GLN64 2.98809 Pi-Donor Hydrogen Bond
B:ALA1108 2.53115 Pi-Donor Hydrogen Bond
B:ALA57 4.80428 Alkyl
B:LEU1098 5.21523 Alkyl
B:PRO1106 4.54569 Alkyl
B:ALA1108 5.03321 Alkyl
A:ARG55 5.15853 Pi-Alkyl
B:ALA65 5.15773 Pi-Alkyl
B:ARG1107 4.75336 Pi-Alkyl
B:ALA1108 4.37424 Pi-Alkyl
21 Vs. 6mo1 A:ARG55 2.63892 Conventional Hydrogen Bond; Halogen − 8.9
A:TYR1023 2.88122 Conventional Hydrogen Bond
B:GLN64 2.24277 Conventional Hydrogen Bond
A:LEU101 2.48849 Conventional Hydrogen Bond
A:ASP58 3.27412 Halogen (Fluorine)
B:GLU66 3.57383 Halogen (Fluorine)
B:GLU66 2.8329 Halogen (Fluorine)
B:ALA1108 2.72639 Pi-Donor Hydrogen Bond
B:ALA57 4.68629 Alkyl
B:LEU1098 4.67262 Alkyl
B:PRO1106 4.94631 Alkyl
B:ALA1108 4.82817 Alkyl
B:ARG1107 4.02028 Alkyl
B:PRO1106 4.87684 Pi-Alkyl
B:ALA65 5.23425 Pi-Alkyl
B:ARG1107 5.3005 Pi-Alkyl
B:ALA1108 4.30225 Pi-Alkyl