A new approach of gluten derivatives for activity as theoretical

Abstract

Keywords: Gluten; glutamate; glutamic acid; monosodyum glutamate; computational method.

1. Introduction

Gluten has a lot of proteins as monomers and polymers by linked disulphide bonds [1]. Gluten proteins play a key role in determining the unique baking quality of wheat [2]. Celiac sprue is a chronic disease suffered by approximately 1% of the world’s population. The basis of celiac sprue is that an immune response to gluten happens in genetically susceptible individuals, leading to a series of malnutrition-related symptoms and even lymphoma in rare cases [3]. Glutamic acid was initially synthesized from wheat gluten. Recently, it has been produced by bacterial fermentation [4]. Monosodyum glutamate is the sodium salt of glutamic acid in some quantity in many natural food substances and as either an additive and flavor enhancer in many commercially packed food products and the liver plays an important role in the metabolism of glutamate. The consumption of MSG may result in varying degrees of liver and kidney injury, depending on the concentration applied [5]. After intaken of MSG ,there was highest glutamate in blood [6].Glutamate is an important neurotransmitterin the body has significant role in neuronal excitation [7]. On the basis of glutend its derivetives, results from this study indicated that the prevalence of glutamate in human methabolism had many important functions. The computational datas are important to understand th e chemical properties of Glutamate, Glutamic acid and Monosodyum glutamate.

Corresponding Author: e-mail: akgokalp@gmail.com, tel: (318) 357 42 42 / 1316 757

2. Materials And Method

The electronic structures of Glutamate, Glutamic acid and Monosodyum glutamate are studied by RHF/STO-3G method for quantum chemical calculations and geometry optimization. These methods and fully optimized geometric structure of the compounds of glutens derivatives by using this method were determined and evaluated [8,9]. Kuma010 has been studied experimentally and proved to be a promising gluten hydrolase under gastric conditions and the catalytic mechanism of it had been explained by the computational program.The computational free energy results are in reasonable agreement with the experimental data [10].

3. Results And Discussions

The Glutamate, Glutamic acid and Monosodyum glutamate’s values of ∆E, HOMO, LUMO, HOMO-LUMO gap and dipol moment are given in Table 1. Table 1. The Glutamate, Glutamic acid and Monosodyum glutamate’s values of ∆E, HOMO, LUMO, ∆ (HOMO-LUMO) and dipol moment RHF/STO-3G

Glutamic acid -541.34230511 3.8435 -0.31327 0.30120 -0.614527

Monosodyum glutamate -700.63800867 8.3173 -0.17499 0.32953 -0.50452

In Table 1; The energy levels of monosodyum glutamte is higher than glutamate and glutamic acid. Floris et al., emphasized that the glutamate ion in the zwitterionic form is more stable than the non-zwitterionic form comparing all the range of dielectric constants, while the glutamic acid is more stable in its non-zwitterionic form by using a computational method, density functional theory [11]. In our study; when we compared the polarity of Glutamate, Glutamic acid and Monosodyum glutamate as dipol moment; monosodyum glutamate is higher than the others so the solubility of it is best. Jadhao and et al. indicated that a molecule having a small frontier orbital gap is more polarizable, is generally associated with a high chemical reactivity, low kinetic stability, and is called as soft molecule [12]. According to (HOMO-LUMO) gap; The stability of Glutamate, Glutamic acid and Monosodyum glutamate from high to low ; Glutamic acid> Monosodyum glutamate> Glutamate Glutamate has a high chemical reactivity, low kinetic stability than the other so ıt is more polarizable and soft molecule . Glutamate acted as a neurotransmitter and it can decrease the development of autoimmunity and be effective role to protect from neuroinflammation so ıt may also have an important protective role and that its receptor may represent a therapeutic target [13].It is also an important receptor for learning and memory [14].On the other hand, excess glutamate in the brain may be a risk factor for brain disease and cognitive impairments [15].The highest level of it may also cause major depressive disorder [16].Moreover, its receptor of mGluR5 can cause epilepsy [17]. As indicated in literature; Glutamate has many functions and so glutamate’s chemical properties are important to search its effects in methabolism. The molecular structure of Glutamate is given in Figure 1.

Figure 1. The molecular structure of Glutamate The structure of Glutamic acid is given in Figure 2.

Figure 2. The molecular structure of Glutamic acid The molecular structure of Monosodyum glutamate is given in Figure 3.

4. Conclusions

The chemical properties of Glutamate, Glutamic acid and Monosodyum glutamate can be explained by using computational method RHF/STO-3G in this study. The polarity of monosodyum glutamate is better and glutamate is more unstable according to the results of this computational method.The effects of glutamate and the other derivetives in brain the other tissues may be clarified by comparing the computational results and they can be used for experimental studies without time and matter consumption.

Acknowledgement

The calculations were carried out in the Computing Center and Gaussian 09W programs of Kırıkkale University. This study was supported by the Scientific Research Projects of Kırıkkale University (BAP-2017/019).

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