Tez özetleri Astronomi ve Uzay Bilimleri Anabilim Dalı 2

Conformatıonal Analysıs of Vıbratıonal Frequencıes and Modes of Met-Ser Dıpeptıde and Investıgatıon wıth Ab-Inıtıo Dft Methods
In this work, conformational possibility of a Methionin-Serin(MET-SER) dipeptide was investigated by theoretical conformational analysis, in order to determine the structure-function relation. Discovery of these of type molecules and improvement of their activities is an active working area especially in biochemistry and pharmacology. 
Methionine is a protein-based amino acid and lipotropic compound that helps with metabolism and breaks down fat. It is classed as an essential amino acid and cannot be synthesized by the body itself. Together with cysteine, methionine is one of the two sulfur-containing proteinogenic amino acids. Sulphur compounds occur in all living creatures and have a multitude of functions. The cartilage in the joints requires sulphur for its production. People who suffer from arthritis can experience negative effects such as a prolonged healing process for the damaged tissue, if there is a sulphur deficiency at the beginning of the illness. Methionine is therefore meaningful in three ways: it has anti-inflammatory properties, is a pain-reliever and stimulates the formation of cartilage tissue.It can also help with chelation, which is the removal of heavy metals from the body to ensure that the liver, kidneys, and bladder remain healthy. This amino acid preserves artery function and maintains healthy nails, hair, and skin. Additionally, it is essential for muscle growth and energy. The most common medical use of this amino acid is as a preventative treatment for liver damage caused by acetaminophen poisoning. Other uses include treating depression, alcoholism, allergies, asthma, copper poisoning, radiation side effects, schizophrenia, drug withdrawal, and Parkinson's disease.
Also dipeptides containing metihonine has area of usage of methionine. Met-Ser dipeptide is used as antioxidant and besides it is used in intestinal drug, anti-cancer drug.Conformational analysis of dipeptide was performed and the most stable conformation of the dipeptide was determined. The vibrational spectra of the most stable conformers were calculated and compared with those of experimental IR and Raman spectra in solid phase. All vibrational wavenumbers and geometry optimization calculations were performed by ‘Gaussian 03’ package program. The vibrational wavenumbers and modes of the dipeptide were calculated using the ab-initio methods including, Density Functional Theory (DFT) with 6-31G(d,p), 6-31G++(d,p) and 6-311++G(d,p) basis sets. In addition, the potential energy distribution (PED) of the dipeptide was calculated and vibrational modes were determined.
  

GÜVENİLİR Eren

Danışman : Doç. Dr. Afif SIDDIKİ

Anabilim Dalı : Fizik

Programı : Katıhal Fiziği

Mezuniyet Yılı : 2014

Tez Savunma Jürisi : Doç. Dr. Afif SIDDIKİ

Doç Dr. Kaan GÜVEN

Prof. Dr. Gürkan ÇELEBİ

Prof. Dr. Nurten ÖNCAN

Prof. Dr. Ali TUTAY