14.HIBIT SYMPOSIUM, Ankara, Turkey, 10 - 11 September 2021, pp.84
Free radicals are essential for most of the reactions, especially the oxidation,
occurring in biological systems but there should be a maintained balance between
the production and consumption of free radicals. Because of their high reactivity,
they attack macromolecules such as proteins, lipids, or nucleic acids rapidly. They
are also considered as the reason for aging, mutations, neurological disorders such as
Alzheimer’s, Parkinson’s diseases, and cancer. In the human body, so many different
kinds of reactive species can be generated. Creatine is known as a bioenergetic
molecule but recently it’s been found to be potentially therapeutic for diseases such
as Alzheimer’s and Parkinson. Taurine is the most abundant free amino acid in the
brain and the researches show that taurine could be associated with neurological
disorders just like creatine. And tyrosine is a crucial amino acid. It’s the precursor
of neurotransmitters including epinephrine, norepinephrine, and dopamine. The
radical form of tyrosine, in this case tyrosyl, can be found free or in the protein
structure and it helps various types of enzyme to perform their catalytic activity,
for instance ribonucleotide reductase class 1 enzyme has a stabile tyrosyl radical in
its active site.
The computational chemistry methods can be a source of information for behaviors of target molecules in vitro. This study aims to investigate the conformational
properties and the lowest energy geometries of radical forms of creatine, taurine, and
tyrosine by molecular modeling approaches. Two different kinds of basis sets are
selected for DFT calculations and also MP2 method will be used for calculations.
Although the radical forms are related to many diseases, mechanisms remain unknown. Thus investigation of carbon centered radical forms by quantum mechanical
calculations could be enlightening for further studies.
This work is supported by Ege University Research Funds (BAP) Project No:
FYL-2020-22417. Some of the calculations were performed on TUBITAK ULAKBIM TRUBA Resources.