Work

Design and synthesis of N -substituted-2-butyl-4-chloro-1 H -imidazole derivatives as potential ACE inhibitors: in vitro study, in-silico analysis, and a multifaceted CSD-supported crystallographic investigation

Year: 2025

Type: article

Abstract: studies were performed, including molecular docking to predict the spatial orientation of the compounds, molecular dynamics simulations to evaluate binding stability with the target protein, and drug likeness studies to ensure adherence to Lipinski's rule. Furthermore, DFT analysis was employed to explore the energy gap of the frontier molecular orbitals (FMOs) and the molecular electrostatic potential (MEP), facilitating the identification of potential nucleophilic and electrophilic attack sites. Comprehensive insights into the molecular structure and packing of compound 4c were obtained through crystallographic studies, Hirshfeld surface analysis, Cambridge Structural Database studies, and energy framework analysis.

Source: RSC Advances

DOI: 10.1039/d5ra04675k