Table 4 Molecular interaction active compound of P. vulgaris L. with CXCR4

Quercetin

Hydrogen: His281, Glu288, Asp187, Val112, Tyr116, Tyr45, Leu41, Ser285

Hydrogen: Tyr45, Val112, Tyr116, Ser285, Leu41, Arg188

Hydrophobic: Trp94, His113

Hydrophobic: Trp94, Ala98

Pi-anion: Asp97

Pi-anion: Asp97, His113

Kaempferol

Hydrogen: Glu32, Asp97, Arg188, Ser285, His281, Arg30, Val112

Hydrogen: Glu15, Ser16, Val18, Trp57, Leu55, Phe13

Hydrophobic: Trp94, Tyr116

Hydrophobic: Phe14

Pi-anion: His113, Glu288

Pi-anion: -

Myricetin

Hydrogen: Glu32, Trp94, Arg188, Tyr116, Phe93, Val112, Trp102, Asp97, Ser185, Arg30

Hydrogen: Phe93, Cys186, Asp97, Glu288, Asp187, Arg188, Asn176, Ala175, His113, Thr90

Hydrophobic: His113

Unfavorable: His281

Hydrophobic: Trp94, Trp102, Tyr116

Pi-anion: Val112

Catechin

Hydrogen: Tyr116, Glu288, Ser285, Ile185, Glu32, Arg183, Leu41, Tyr45, Val112

Hydrogen: Cys186, Thr90, Tyr255, Cys109, His113, Phe93, Leu91, Phe87, Phe292, Tyr255, Ile259, Ile185

Hyrophobic: Trp94, Ala98, His113

Pi-anion: Asp97

Hydrophobic: Trp102, Trp94, Tyr116, Val112

Pi-anion: -

3,4 Dihydroxybenzoic acid

Hydrogen: Arg188, Tyr116, Val112, Trp102, Asp97, Glu288

Hydrogen: Thr90, Tyr116, His113, Cys186, Asp97, Trp102, Phe93

Hydrophobic:Trp94

Hydrophobic: Trp94, Val112

Pi-anion: -

Pi-anion: His113

Plerixafor (Control)

Hydrogen: Asp97, Cys186, Asp187, His281, Glu288

Hydrogen: Arg30, Thr90, Phe93, Asp97, Trp102, Cys109, Val112, Arg188, Tyr190, Ile284, Gln200, Asp262, and Glu288

Hydrophobic: Trp113, His113

Pi-anion: Glu288

Hydrophobic: Trp94, His113, Tyr116 and Cys186