Journal: Pharmaceuticals

Article Title: Design, Synthesis, Biological Evaluation and Molecular Docking Studies of New N -Heterocyclic Compounds as Aromatase Inhibitors

doi: 10.3390/ph19020224

Figure Lengend Snippet: Overlay of the binding poses of compounds 5c , 5e and 5f with the aromatase enzyme. Two-dimensional and three-dimensional interaction profiles of derivatives 5c ( A ), 5e ( B ), and 5f ( C ) with the active site of aromatase (PDB ID: 3EQM). Note: High-resolution and enlarged versions of these figures are available in the for detailed inspection .

Article Snippet: Molecular dynamics (MD) simulations were carried out for 100 ns using the crystal structures of aromatase (PDB ID: 3EQM) in conjunction with a POPE membrane model.

Techniques: Binding Assay

Journal: ACS Omega

Article Title: Pharmacophoric Investigation of a Natural Product-like Class of Aromatase Inhibitors Using Molecular Modeling

doi: 10.1021/acsomega.5c07640

Figure Lengend Snippet: (A) Primary reaction catalyzed by aromatase (red outline) and it is participation in the positive feedback cycle and (B) structure of the flavone scaffold, isoflavanone scaffold, the isoflavanone derivative presented by Bonfield et al., the isoflavanone-adjacent structure presented by Mirzaie et al., and the scaffold of the Mirzaie structure.

Article Snippet: Molecular dynamics simulations were conducted (see ) of the natural substrate androstenedione (ASD), as well as the three FDA-approved aromatase inhibitors (Exemestane, Letrozole, and Anastrozole) bound to the active site of aromatase.

Techniques: