Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII), (III), and (V) are considered good antioxidant agents compared with L-ascorbic acid as a reference. The most active protein binding sites are on derivatives (IV), (VIII), (II), and (V), respectively. Theoretically, all derivatives have excellent docking scores and good ADME properties. Discussion: Because they have two TU moieties, synthesized derivatives have better docking scores than colchicine in the 1SA0 active site. They also have good ADME properties and antioxidant activity. Conclusions: All synthesized compounds are considered good antioxidant agents. Of all the synthesized compounds, (IV) has the best results compared to colchicine, can be thought of as an excellent antibacterial agent against Escherichia coli, and is an anti-breast cancer.
The reaction of(2-oxo-2H-chromen-3-Carbonyl chloride)(k1) with hydrazine in boiling ethanol gives the hydrazide(K2).When compound (k2) reacts with various aromatic aldehydes ,the corres ponding Schiff bases(k3–k4) achieve new series of thiazotidines (k5–k6) and azetidinones (k7–k8) obtained from the reactions of appropriate Schiff bases with mercapto acetic acid and chloro acetyl chloride respectively. All the compounds are characterized by FT-IR,1H-NMR and GC-Ms.
Worldwide attention is being focused on nanocrystalline zeolites and they are replacing conventional ones due to their pronounced potential in many fields. In this study, NaY zeolite has been prepared hydrothermally using sol –gel method and modified to the proton type by ion –exchange process. Characterization is made using X-ray diffraction (XRD), thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), Atomic force microscopy (AFM), Brunauer –Emmet- Teller (BET) nitrogen adsorption method, Ammonia Temperature programmed desorption (NH3-TPD) and Scanning electron microscopy( SEM). The effect of aging time, silica to alumina ratio is studied and the results sh
... Show MoreThe polyaniline powder was chemically manufactured by direct oxidation of aniline. The resulting polymer was characterized by the results of optical, measurements by (FT-IR) spectroscopy, we have detected some of the absorption peaks located at 3498, 2858 cm-1, which correspond N-H vibrations, and C-H expansion of the aromatic ring respectively as well as stretching vibrations of quinoid ring have been observed. Structural properties, such as the surface topography using an atomic force microscope (AFM), and Surface composition by (SEM) have been studied. The structure of some pellets of polyaniline powder have been examined by using analytical X-ray diffraction technique, the pattern of obse
... Show MoreIn this article, we recalled different types of iterations as Mann, Ishikawa, Noor, CR-iteration and, Modified SP_iteration of quasi δ-contraction mappings, and we proved that all these iterations equivalent to approximate fixed points of δ-contraction mappings in Banach spaces.
In this paper was discussed the process of compounding two distributions using new compounding procedure which is connect a number of life time distributions ( continuous distribution ) where is the number of these distributions represent random variable distributed according to one of the discrete random distributions . Based on this procedure have been compounding zero – truncated poisson distribution with weibell distribution to produce new life time distribution having three parameter , Advantage of that failure rate function having many cases ( increasing , dicreasing , unimodal , bathtube) , and study the resulting distribution properties such as : expectation , variance , comulative function , reliability function and fa
... Show MoreThis article aims to explore the importance of estimating the a semiparametric regression function ,where we suggest a new estimator beside the other combined estimators and then we make a comparison among them by using simulation technique . Through the simulation results we find that the suggest estimator is the best with the first and second models ,wherealse for the third model we find Burman and Chaudhuri (B&C) is best.
The multiple linear regression model is an important regression model that has attracted many researchers in different fields including applied mathematics, business, medicine, and social sciences , Linear regression models involving a large number of independent variables are poorly performing due to large variation and lead to inaccurate conclusions , One of the most important problems in the regression analysis is the multicollinearity Problem, which is considered one of the most important problems that has become known to many researchers , As well as their effects on the multiple linear regression model, In addition to multicollinearity, the problem of outliers in data is one of the difficulties in constructing the reg
... Show MoreIn this research, the methods of Kernel estimator (nonparametric density estimator) were relied upon in estimating the two-response logistic regression, where the comparison was used between the method of Nadaraya-Watson and the method of Local Scoring algorithm, and optimal Smoothing parameter λ was estimated by the methods of Cross-validation and generalized Cross-validation, bandwidth optimal λ has a clear effect in the estimation process. It also has a key role in smoothing the curve as it approaches the real curve, and the goal of using the Kernel estimator is to modify the observations so that we can obtain estimators with characteristics close to the properties of real parameters, and based on medical data for patients with chro
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