fig2

Figure 2. P-glycoprotein (PDB ID: 3G60) interaction with 4’-Demethylknipholone 2’-β-D-glucopyranoside: (A) representation of amino acid residues involved in hydrogen bond formation; and (B) binding energy score of the B. frutescens ligand and P-glycoprotein interaction. Ligand A represents standard inhibitor diltiazem while Ligands B-V represent B. frutescens phytoconstituents (Isofuranonapthoquinone, Joziknipholone, Joziknipholone, B,Chrysophanol, Chrysothrone, Chrysophanol Dimethyl Ether, 4’- Demethylknipholone, Pulmatin, Knipholone, Gaboroquinone B, AC1NSTKE, Palmidin C, Bulbineloneside D, Gaboroquinone A, Knipholone Anthrone, Knipholone 6’-methyl ether, Bulbine-Knipholone, Isoknipholone, Chrysophanol Glucuronide, 1,8-Dihydroxy-3-methyl-anthraquinone, and 4’-Demethylknipholone 2’-β-D-glucopyranoside, respectively). B. frutescens: Bulbine frutescens