Investigation of Radicals Present in Biological Systems by Molecular Modeling Methods

Baş B., Selçuki C.

14.HIBIT SYMPOSIUM, Ankara, Turkey, 10 - 11 September 2021, pp.84

  • Publication Type: Conference Paper / Summary Text
  • City: Ankara
  • Country: Turkey
  • Page Numbers: 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.