Structure reactivity analysis for Phenylalanine and Tyrosine

Rebaz Omer; Pelin Koparır; Ibrahim Nazem Qader; Lana Ahmed

doi:10.17776/csj.881654

EN

Structure reactivity analysis for Phenylalanine and Tyrosine

Abstract

Phenylalanine (Phe) is one of the amino acids that cannot be produced in the body and must be ingested through diet. Tyrosine (Tyr) is also a non-essential amino acid and can be produced by Phe hydroxylation in the liver when the dietary intake of Tyr is low. Structure analysis is very important to know the correct synthesis and the reactivity of the molecule. In this study, the characterization of Phe and Tyr molecules were investigated using quantum chemical calculations. The molecular geometry for both molecules was determined using density functional theory (B3LYP) by handling the 6-311++G(d,p) basis set. The method of TD-DFT which is based on the B3LYP/6-31++G(d,p) level, was utilized in ethanol solvent to find the electronic absorption spectra. In addition, frontier molecular orbitals, electrostatic potential and molecular charge distributions analysis were carried out by B3LYP/6-311++G(d,p) theory. The energy differences between HOMO and LUMO for Phe were obtained as 0.19851 eV, which have a good argument with the reactivity compared with tyrosine, and energy band gap was 0.20501 eV

Keywords

References

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Details

Primary Language

English

Subjects

Pharmacology and Pharmaceutical Sciences

Journal Section

Research Article

Authors

Rebaz Omer ^*
0000-0002-3774-6071
Iraq

Pelin Koparır
0000-0002-3981-9748
Türkiye

Ibrahim Nazem Qader
0000-0003-1167-3799
Iraq

Lana Ahmed
0000-0003-2181-1972
Iraq

Publication Date

September 24, 2021

Submission Date

February 16, 2021

Acceptance Date

July 16, 2021

Published in Issue

Year 1970 Volume: 42 Number: 3

DOI

https://doi.org/10.17776/csj.881654

IZ

https://izlik.org/JA98PM72KR

Cite

RIS / Bibtex

APA

Omer, R., Koparır, P., Qader, I. N., & Ahmed, L. (2021). Structure reactivity analysis for Phenylalanine and Tyrosine. Cumhuriyet Science Journal, 42(3), 576-585. https://doi.org/10.17776/csj.881654