INVESTIGATION OF RADICALS PRESENT IN BIOLOGICAL SYSTEMS BY MOLECULAR MODELING METHODS
Project no. 22417 · Status: Kapanmış (Yayın bekleniyor) · 2020
Summary
<p>Free radicals are essential for the biological reactions, especially the oxidation, 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’s been found to be potentially therapeutic for diseases such as Alzheimer and Parkinson. Taurine is the most abundant free amino acid in the brain and the research shows that taurine could be associated with neurological disorders just like creatine. And tyrosine is a crucial amino acid. It is 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 as its stable radical form and it helps various types of enzymes to perform their catalytic activity.</p><p>Although, the radical forms are related to many diseases, their mechanisms remain unknown. The computational chemistry methods can be a source of information for behaviors of target molecules <em>in vitro</em>. This study aims to investigate the conformational properties and the lowest energy geometries of carbon radicals of taurine, creatine and tyrosine have been studied at B3LYP/6-311++G(d,p), ωB97XD/6-311++G(d,p), B3LYP-D3/6-311++G(d,p) and also MP2/6-31+G(d,p) levels. This investigation of carbon centered radical forms by quantum mechanical calculations is aimed to be enlightening for further studies.</p>