Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
Histone deacetylase inhibitors with zinc binding groups often exhibit drawbacks like non-selectivity or toxic effects. Thus, there are continuous efforts to modify the currently available inhibitors or to discover new derivatives to overcome these problems. One approach is to synthesize new compounds with novel zinc binding groups. The present study describes the utilization of acyl thiourea functionality, known to possess the ability to complex with metals, to be a novel zinc binding group incorporated into the designed histone deacetylase inhibitors. N-adipoyl monoanilide thiourea (4) and N-pimeloyl monoanilide thiourea (5) have been synthesized and characterized successfully. They showed inhibition of growth of human colon adenoc
... Show MoreThe world is moving towards greening business in general and production systems in particular. At the same time, economic units seek to enhance their productivity and find any variables that can contribute to improving their elements. Economic units should not ignore the green dimension of cost management techniques because of its role in containing the green dimension of the production system and the product. However the few researches dealt with the subject of the green kaizen showed its role in reducing costs and improving the environment. Those researches did not address its contribution to raising the level of productivity. Productivity is an important indicator of economic units that expresses their level of success and progre
... Show MoreDiscrete logarithms are applied in many cryptographic problems . For instance , in public key . and for construction of sets with disti nct sums of k-clcments. The purpose o r this paper
is to modify the method ol' informationl1·iding using discrete logarithms , introduce new properties of St - sets , uscdthe direct product of groups to construct cyclic group and finally, present modified method for knapsack &
... Show MoreAbstract:
It is essential to provide health care directly or indirectly based on laboratory tests in order of diagnosing diseases. There is an urgent need for the results of such tests to be accurate and reliable. Therefore, the International Organization for Standardization has prepared special standards for medical laboratories to prove their efficiency, presented in standards 15189: 2012. The aim of the research is to determine the possibility of the Al-alwiya Women's Hospital in meeting the requirements of the standards 15189: 2012, which includes administrative requirements consisting of fifteen items and technical requirements consisting of ten items. The research is important because laboratories shou
... Show MoreA theoretical calculation of the reorganization energies is demonstrated for semiconductor (TiOâ‚‚, ZnO) and organic dye (safranine T, and coumarin) with a variety solvent such that (water, 1Âpropanol, Formamide, Acetonitrile and Ethanol). The reorganization energy values for dye –semiconductor interface system are large in high polar solvent (water 741 .0 ï¬ , Acetonitrile 708 .0 ï¬ , Ethanol 669 .0 ï¬ ) and small in low polar solvent(1Âpropanol 635 .0 ï¬ . The reorganization energy in safranine T –semiconductor system is larger ( 635 741.0 ï€ )than in coumarin –semiconductor for with the same solvents ( 612
... Show MoreWithin this paper, we developed a new series of organic chromophores based on triphenyleamine (TPA) (AL1, AL-2, AL-11 and AL-22) by engineering the structure of the electron donor (D) unit via replacing a phenyle ring or inserting thiophene as a π-linkage. For the sake of scrutinizing the impact of the TPA donating ability and the spacer upon the photovoltaic, absorptional, energetic, and geometrical characteristic of these sensitizers, density functional theory (DFT) and time-dependent DFT (TD-DFT) have been utilized. According to structural characteristics, incorporating the acceptor, π-bridge and TPA does not result in a perfect coplanar conformation in AL-22. We computed EHOMO, ELUMO and bandgap (Eg) energies by performing frequency a
... Show MorePoly aniline-formaldehyde/chitosan composite (PAFC) was prepared by the in situ polymerization method. It was characterized by FTIR spectroscopy in addition to SEM, EDS and TGA techniques. The adsorption kinetics of malachite green dye (MG) on (PAFC) were studied for various initial concentrations (20, 30 and 40) mg/L at three temperatures (308, 313 and 318) K. The influence factors of adsorption; adsorbent dose, contact time, initial concentration and temperature were investigated. The kinetic studies confirmed that adsorption of MG obeyed the pseudo-second-order model and the adsorption can be controlled through external mass transfer followed by intraparticle diffusion mass transfer. A study of th