Exploring the interplay of electron density distribution and electrostatic potential in the interaction of nilutamide and flutamide with androgen receptors using quantum crystallography

Key Points

• This research aims to investigate how electron density and electrostatic potential influence the interactions of nilutamide and flutamide with androgen receptors.
• Utilized quantum crystallography to analyze crystal structures of nilutamide and flutamide.
• Examined charge density distribution and electrostatic potential characteristics of the compounds.
• Identified chemical bonding and intermolecular interactions within the crystal.
• Demonstrated a significant correlation between electron density distribution and the bonding features in the inhibitors.
• Found that electrostatic potential guides the interaction dynamics with androgen receptors.
• Revealed distinct intermolecular interactions that could influence drug efficacy.