Exploring the interplay of electron density distribution and electrostatic potential in the interaction of nilutamide and flutamide with androgen receptors using quantum crystallography
Abstract
and NH groups and the aromatic ring of both molecules, which is important for drug binding, metabolic stability and toxicity. A molecular docking simulation of both molecules with androgen receptors shows the difference in interactions and binding affinity in the binding pocket of the androgen receptor. The results of the high-resolution X-ray experiment and the advanced computational charge density study of NIL and FLU allows us to understand drug binding and is useful to relate their differing biological effects and toxicities at the electronic level. This information pertains to the design of a new potential androgen inhibitor with improved binding affinity and fewer side effects.
Fields of Study & Subjects
Crystallography and molecular interactions
Computational Drug Discovery Methods
Crystal structures of chemical compounds
Publication details
- Journal / source
- RSC Advances
- Volume
- 16
- Issue
- 5
- Pages
- 3830–3849
- Publication date
- 1 January 2026
- Language
- EN