The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto these substrates was through a chemical adsorption. The absolute Eads values between these inhibitors on the investigated metal surface rose within the protonated forms. The adsorption ability of the peptides onto the surface of the iron was the best, demonstrating that their inhibitory efficiency is the highest from a theoretical perspective. The findings demonstrate that small peptides are promising candidates to be utilized as efficient “green” corrosion inhibitors.
In this work a novel drug delivery system through modification of poly acrylic acid with Methionine as a spacer between the poly acrylic acid which was converted to its acyl chloride and reacted with Methionine as spacer unit which has been reacted with Ampicillin drug. In vitro drug release study had been conducted successfully in basic medium in pH 7.4 and acidic medium in pH 1.1 at 37?. Due to many problems associated with drug release and, this modification could decrease the side effect of drug. The prepared prodrug polymer was characterized by spectra method [FTIR and 1H?NMR]. Physical properties and intrinsic viscosity of drug polymer were determined. The good results were obtained in the presence of spacer unit with compar
... Show MoreWithin this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on
... Show MoreThe novel groups of organic chromophores containing triphenylamine (TPA) (ATP-I to ATP-IV) have been constructed by structural modification of electron donors with substitution biphenyl and bipyridine rings inserting a π-linkage. Density functional theory (DFT) and time-dependent type of it (TD-DFT) have been operated to study results of donating ability of TPA and spacer on absorption, geometrical, photovoltaic, and energetic attributes of these sensitizers. Structural attributes have been revealed that incorporation of TPA, acceptor and π bridge include a perfect coplanar conformation in TPA-III. Based on frequency computations and ground-state optimization, bandgap (Eg) energy, ELUMO, EHOMO have been determined. For enlightening maximu
... Show MoreInflammatory bowel disease (IBD) is a common chronic inflammatory disease of the gastrointestinal tract, including ulcerative colitis and Crohn's disease. ulcerative colitis (UC) disease is characterized by chronic, persistent, recurrent, and nonspecific intestinal ulcers and mucosal inflammation. This study investigated the protective effects of cinnamic acid on dextran sodium sulfate (DSS) induced ulcerative colitis in mice. Forty adult male mice were collected and randomly divided into five groups, group Ӏ received a suspension of distill water and poloxamer, and group ӀӀ received 3% DSS in drinking water for 7 consecutive days. Two treatment groups received an oral suspension of cinnamic acid 50 and 25 mg/kg respectively an
... Show MoreThis research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t
... Show MoreSystemic lupus erythematosus (SLE) is an autoimmune disease with polymorphic expression. B cells have an essential contribution in immune system activation via the production of different cytokines and functioning as potent antigen-presenting cells. Therefore, a drug that particularly targets B cells may represent an ideal therapeutic approach for SLE. Rituximab (RTX), an anti-CD20 monoclonal antibody causing transient B-cell depletion, has been used to manage SLE. This study aims to assess Rituximab effects on lupus nephritis (LN) patients when added to conventional immunosuppressants. Twenty four patients, 15-32 years old, with class III/IV/V LN were involved in this study. All were on steroids before lupus nephritis occurrence. They were
... Show MoreFicus (FIC) leaf extract used as corrosion inhibitor for carbon steel alloy (C.S) in two corrosive environments (saline and acidic) with four concentrations (1, 2, 3 and 4 ppm) at varied temperature range between (298-328 K) using electrochemical polarization measurements. The importance of this work focused on the use the green chemistry that is far from the chemical materials effect. The results of polarization presented the FIC inhibitor consider a mixed type (anodic and cathodic) inhibitor. Tafel curve used to evaluate the corrosion inhibition activity. In a saline medium, the best inhibitor efficiency reaches to (87%) in 2 ppm and IE% reach to (99%) for HCl medium inhibited by 1ppm. Langmuir isotherm obeys the study by thermodynamic pa
... Show MorePrednisolone (SAID) was conjugated with ibuprofen (NSAID) through an amino acid (glycine) as a spacer arm to synthesize the following compound:
Prednisolone – glycine – ibuprofen.
The method employed consists of converting the carboxylic acid function of (R,S) – ibuprofen – glycine to the highly reactive acid chloride and subsequent reaction with the C21 hydroxyl group of prednisolone. This reactive intermediate was found to react as well with the C17 tertiary hydroxyl group of the steroid to form three compounds and eight diastereomers. These results were confirmed by T.L.C, and the desired compound was separated by column chromatograph
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