Infrared spectrum analysis for 17-iodo-androst-16-ene-derived steroid with good potential to treat breast cancer
DOI:
https://doi.org/10.36329/jkcm/2023/v3.i1.13679Keywords:
Hartree-Fock method, Infrared spectroscopy, DFT, B3LYP, UFF, PM3Abstract
This study applies Density Functional Theory (DFT), using the B3LYP functional, and via ab initio Restrict Hartree-Fock (RHF) methods, to study the infrared spectrum of 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 steroid 17-Iodo-androst-16-ene. The study this steroid was chosen because it can could act as aromatase enzyme inhibitors and this phenomenon could be translated as good compounds to treat breast cancer. The B3LYP functional always presents the lowest thermal energy than the RHF in all calculated bases, however the RHF always presents the highest Entropy than the B3LYP, in all the calculated basis sets. The normalized spectrum calculated in the B3LYP/SVP functional/basis set have harmonic frequency with peaks 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
Downloads
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2023 Journal of Kufa for Chemical Sciences
This work is licensed under a Creative Commons Attribution 4.0 International License.
Open-access Statement
The journal « Journal Of Kufa For Chemical Sciences» provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Full-text access to scientific articles of the journal is presented on the official website in the Archives section.
This is in accordance with the BOAI definition of open access. The licensing policy is compatible with the overwhelming majority of open access and archiving policies.
The journal «Journal Of Kufa For Chemical Sciences» is an open access journal, which means all its content is freely available without charge to the user or his/her institution. Users are allowed to read, download, copy, distribute, print, search, or link to the full texts of the articles, or use them for any other lawful purpose, without asking prior permission from the publisher or the author as long as they cite the source.The journal is licensed by Creative Commons Attribution International( CC Attribution 4.0) .