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

In 2020, a study investigated the molecular structure and vibrational modes of finasteride, a 5α-reductase inhibitor used for treating benign prostate hyperplasia and androgenetic alopecia. The study used Density Functional Theory (DFT)-based computational methods and Generalized Gradient Approximations (GGAs) with five different density functional methods. The GGA/PW91 method showed the best agreement with experimental results. The study also examined the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, and electron density isosurface calculations to understand the molecule's stability and reactivity. The atomic charge distribution was calculated to understand the charge effect caused by electronegative atoms, indicating that the possible active-sites in chemical reactions are N₁ and O₁. The study concluded that PW91 is an appropriate density functional method to calculate the fundamental physicochemical properties of Finasteride.