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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.

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Publication Date
Wed Mar 31 2021
Journal Name
Electronics
Adaptive Robust Controller Design-Based RBF Neural Network for Aerial Robot Arm Model
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Aerial Robot Arms (ARAs) enable aerial drones to interact and influence objects in various environments. Traditional ARA controllers need the availability of a high-precision model to avoid high control chattering. Furthermore, in practical applications of aerial object manipulation, the payloads that ARAs can handle vary, depending on the nature of the task. The high uncertainties due to modeling errors and an unknown payload are inversely proportional to the stability of ARAs. To address the issue of stability, a new adaptive robust controller, based on the Radial Basis Function (RBF) neural network, is proposed. A three-tier approach is also followed. Firstly, a detailed new model for the ARA is derived using the Lagrange–d’A

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Publication Date
Mon Feb 15 2021
Journal Name
Systematic Review In Pharmacy
Colorimetric Determination Of Sitagliptin As An Oxidation Derivative Of Ninhydrin
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A sensitive and accurate colorimetric method was developed for the determination of the Sitagliptin phosphate monohydrate, here and after will be named Sitagliptin, in its pure and pharmaceutical form. The suggested approach is based on boosting the sensitivity of the traditional spectrometric methods by derivatizing Sitagliptin into a colored product that absorbs the visible spectrum at 573 nm. The proposed method has effectively improved the sensitivity and the limit of detection for the analysis of Sitagliptin. A linear calibration curve was obtained over the concentration range of 0.1-10 μg/ml with a correlation coefficient of 0.9983. The calculated recovery was within the range of 98.98–100.11%. While the limit of detection LOD and

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Publication Date
Wed Dec 27 2017
Journal Name
Al-khwarizmi Engineering Journal
The Determination of Critical-Sampling Scheme of Preprocessing for Multiwavelets Decomposition as 1st and 2nd Orders of Approximations.
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One of the important differences between multiwavelets and scalar wavelets is that each channel in the filter bank has a vector-valued input and a vector-valued output. A scalar-valued input signal must somehow be converted into a suitable vector-valued signal. This conversion is called preprocessing. Preprocessing is a mapping process which is done by a prefilter. A postfilter just does the opposite.

The most obvious way to get two input rows from a given signal is to repeat the signal. Two rows go into the multifilter bank. This procedure is called “Repeated Row” which introduces oversampling of the data by a factor of 2.

 For data compression, where one is trying to find compact transform representations for a

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Publication Date
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Responding Wheat and Weeds for Seeding Rates and Herbicide as Well Its Effect on Yield and Yield Components
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Abstract<p>A field experiment was carried out during the seasons 2016 and 2017 in the farm of the Department of Field Crops Science, College of Agricultural Engineering Sciences-University of Baghdad to evaluate the effect of(Aminopyralid + Flurasulam, Coldinafop-propargyl and Flucarbazone-sodium) herbicides and seeding rate (100, 125 and 150) Kg.ha<sup>-1</sup> and the interaction between them in growth characteristics, grain and yield components in wheat (Var. IPA99). The results showed that herbicides used were significantly efficient in studied characteristics compared to weedy treatment. Herbicide Flucarbazone-sodium gave higher weed control after 60 and 90 days of spraying the he</p> ... Show More
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Publication Date
Thu Mar 29 2018
Journal Name
Construction Research Congress 2018
Consideration of Worker Safety in the Design Process: A Statistical-Based Approach Using Analysis of Variance (ANOVA)
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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Analysis of the composite variance of dissected splitting experiments carried out according to the Latin box design
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In this research we present An idea of setting up same split plots experiments in many locations and many periods by Latin Square Design. This cases represents a modest contribution in area of design and analysis of experiments. we had written (theoretically)  the general plans, the mathematical models for these experiments, and finding the derivations of EMS for each component (source) of sources of variation of the analysis of variance tables which uses for the statistical analysis for these expirements

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Publication Date
Tue Jan 01 2019
Journal Name
International Journal Of Electrochemical Science
Effect of Electrolysis Parameters on the Specific Surface Area of Nickel Powder: Optimization using Box-Behnken Design
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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Mixed Ligand Complexes of quinoline-2-carboxylic acid and 4,4/-dimethyl-2,2/-bipyridyl with V(IV),Cr(III), Rh(III), Cd(II) and Pt(IV)
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A new mixed ligand complexes were prepared by reaction of quinoline -2-carboxylic acid (L1) and 4,4?dimethyl-2,2?-bipyridyl (L2) with V(IV),Cr(III), Rh(III), Cd(II) and Pt(IV) ions. These complexes were isolated and characterized by (FT-IR) and (UV-Vis) spectroscopy, elemental analysis, flame atomic absorption technique, thermogravimetric analysis, in addition to magnetic susceptibility and conductivity measurements. Most complexes were mononuclear and with octahedral geometry, except Cd (II) with tetrahedral geometry, and V (IV) with square pyramidal geometry. A theoretical treatment of the ligands and the prepared complexes in gas phase was done using two programs Hyperchem.8 and Gaussian program (GaussView Currently Available Versions (

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Preparation and Physico-Chemical Investigation Studies for the of Mn(II),Co(II),Ni(II) and Cu(II) Metal Complexes with Ligand 2- Hydroxybenzaldine Urea
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Some of metal compounds have been synthesized of record ligand from aldehid interaction of a substance which is salicyladehyde with another material which is urea. During the analysis of the metal component, The prepared complexes were characterized by elemental analysis, IR ,UV-visible , conductivity and magnetic susceptibility measurements. this confirms the ratio[1:1] between the metal and ligand. It is found that theortical values agree with practical values All the studied complexes are suggested as an octahedral stereochemistry.

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Publication Date
Wed Apr 30 2025
Journal Name
Samarra Journal Of Pure And Applied Science
Synthesis, Spectral Characterization and Biological Activity of Schiff Base ligand Derived from 5-amino-2-phenyl-2,4-dihydro3H-Pyrazol-3-one and its Metal Complexes
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Eight new complexes with the general formula [M(L)2(H2O)2] were prepared resulting from the reaction of the new Schiff base ligand [(E)-5- ((2-hydroxybenzylidene)amino)-2-phenyl-2,4-dihydro-3H-pyrazol-3- one(L)] with metal ions [manganese, cadmium, zinc, copper, nickel, cobalt, Mercury Bivalent and tetravalent platinum. This ligand was derived from the reaction of the amine (5-amino-2-phenyl-2,4-dihydro3H-pyrazol-3-one) with Salicylaldehyde, which is linked to the metal ions via two atoms. The nitrogen is the isomethene group, and the oxygen is the hydroxide group of the pyrazoline ring. The prepared compounds were characterized using infrared spectroscopy, nuclear magnetic resonance spectroscopy, and ultraviolet spectroscopy, and from the

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