Infrared spectrum for derivative steroid with potential to treat breast cancer

Gobato R, Ahmed S, Zaman S, Valverde LF, Mitra A and Dosh IKK

Published on: 2023-11-27

Abstract

This study applies Density Functional Theory (DFT), using the B3LYP functional and ab initio Restrict Hartree-Fock (RHF) methods, to study the infrared spectrum of the steroid 17-Iodo-androst-16-ene. The spectrum was obtained via computational methods ab initio RHF and DFT. Optimization of molecular structure via UFF (Universal Force Field), followed by PM3 (Parametric Method 3), with geometric optimization, obtaining the spectrum of other basis sets of the steroid 17-Iodo-androst-16-ene. The study of this steroid was chosen because it could act as aromatase enzyme inhibitors, and this phenomenon could be translated into good compounds to treat breast cancer. The B3LYP functional always presents the lowest thermal energy compared to the RHF in all calculated bases; however, the RHF always presents the highest entropy compared to the B3LYP in all calculated basis sets. The normalized spectrum calculated in the B3LYP/SVP functional/basis set has a harmonic frequency with peaks of 3,241.83 cm-1, 100% and 3,177.53.5 cm-1 at 43.304% absorbance. The study has so far been limited to computational methods compatible with the theory of quantum chemistry.