Fig. 9
A Molecular interaction of cinnamic acid with ER-Ī±. (a) 3D structure of human Estradiol receptor alpha (PDB ID- 3ERT). (b) 3D ball and stick structure of cinnamic acid (PubChem ID- 444539). (c) 3D molecular docking image of cinnamic acid with Estradiol receptor alpha (Biovia Discovery Studio Visualizer). (d) 3D molecular interaction image of cinnamic acid shows involvement of Thr431, Arg434, Gln506, Leu509, Ile510 and His513 (Biovia Discovery Studio Visualizer). (e) 2D molecular interaction image of cinnamic acid binding sites along with the bond distance. Green dashed line defines the hydrogen bond interaction whereas red lines hydrophobic interactions. (Ligplot+ v.2.2.4). B Molecular interaction of plumbagin with NR3C4. (a) Crystal 3D structure of human androgen receptor ligand binding domain in complex with testosterone retrieved from protein data bank. PDB ID: 2AM9 (b) 3D ball and stick structure of plumbagin. PubChem ID: 10205. (c) 3d Molecular docking image of plumbagin interacting with the ligand binding domain of androgen receptor. (d) 3d representation the binding pocket of plumbagin in the ligand binding domain of androgen receptor (Biovia discovery studio visualizer). (e) 2D representation of hydrogen bond interaction (green dashed line) of plumbagin along with bond-distance and hydrophobic interactions (arcs). (Ligplot+ v.2.2.4). C Molecular interaction of negundin b with TNFĪ±.(a) 3D structure of human TNFĪ± protein (PDB ID- 2AZ5). (b) 3D ball and stick structure of Negundin B (PubChem ID- 10473569). (c) 3D molecular docking image of Negundin B with tumor necrosis factor alpha. (Biovia Discovery Studio Visualizer). (d) 3D view of close molecular interaction image of negundin b with interactive amino acids. (Biovia Discovery Studio Visualizer). e. 2D molecular interaction image of negundin b involves Leu55, Leu57, Ile58, Tyr59, Ser60, Tyr119 Leu120, Gly121 and Tyr151 along with the bond distance. Green dashed line defines the hydrogen bond interaction whereas red lines hydrophobic interactions. (Ligplot+ v.2.2.4)