Vibrational Spectroscopic Investigation and Molecular Structure of a 5α-Reductase Inhibitor: Finasteride

The study used Density Functional Theory (DFT) computational methods to investigate the molecular properties, vibrational modes, and frequencies of finasteride. By employing Generalized Gradient Approximations (GGAs) with five different density functional methods (PBE, RPBE, HCTH, PW91, and BLYP) through Material Studio 8.0, the researchers calculated equilibrium geometry harmonic vibrational frequencies and geometric parameters. The GGA/PW91 method showed good agreement with experimental data. Additionally, HOMO and LUMO energies, electron density isosurface calculations, and atomic charge distribution were analyzed, revealing that the alkene and lactam conjugated system on ring A is likely to interact with other species, with N1 and O1 identified as potential active sites in chemical reactions.