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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
Mon Jan 01 2018
Journal Name
Biochemical Cellular Archive
Immunological and molecular detection of herpes simplex virus type 1 and 2 in patients clinically diagnosed with parkinson’s disease and multiple sclerosis
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To determine the relationship between herpes simplex virus 1, 2 and neurological disorders, sixty samples from patients with neurological diseases were collected (40 patients with Multiple sclerosis and 20 patients with Parkinson’s disease) all of whom attended both the Neurological science Hospital as well as the Neuropathology consultation Department in Baghdad Hospital In Iraq. The samples were collected in the time frame between November 2017 and April 2018. The ages of the patients that were investigated were between (17-76) years and compared to a control group consisting of 25 samples collected from apparently healthy individuals. All the studied groups were subjected to the measurement of anti-HSV 1, 2 IgG antibodies by the means

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Publication Date
Wed Nov 14 2018
Journal Name
Fiber And Integrated Optics
Design Investigation of 2 × 2 Mach–Zehnder Optical Switch Based on a Metal–Polymer–Silicon Hybrid Plasmonic Waveguide
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In this paper, a miniaturized 2 × 2 electro-optic plasmonic Mach– Zehnder switch (MZS) based on metal–polymer–silicon hybrid waveguide is presented. Adiabatic tapers are designed to couple the light between the plasmonic phase shifter, implemented in each of the MZS arms, and the 3-dB input/output directional couplers. For 6 µm-long hybrid plasmonic waveguide supported by JRD1 polymer (r33= 390 pm/V), a π-phase shift voltage of 2 V is obtained. The switch is designed for 1550 nm operation wavelength using COMSOL software and characterizes by 2.3 dB insertion loss, 9.9 fJ/bit power consumption, and 640 GHz operation bandwidth

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1,3,4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1,3,4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their corresponding hydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assay

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Publication Date
Fri Aug 25 2017
Journal Name
Oriental Journal Of Chemistry
Relationship Between the structure of Newly Synthesized derivatives of 1,3,4-oxadiazole Containing 2-Methylphenol and their Antioxidant and Antibacterial Activities
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1, 3, 4-oxadiazole-5-thion ring (2) successfully formed at position six of 2-methylphenol and five of their thioalkyl (3a-e). Furthermore 6-(5-(Aryl)-1, 3, 4-oxadiazol-2-yl)-2-methylphenol (5a-i) were formed at position six by two method. The first method was from cyclization their correspondinghydrazones (4a-e) of 2-hydroxy-3-methylbenzohydrazide (1) using bromine in glacial acetic acid. The second method was from cyclization the hydrazide with aryl carboxylic acid in the presence of phosphorusoxy chloride. The newly synthesized compounds were characterized from their IR, NMR and mass spectra. The antioxidant properties of these compounds were screened by 2, 2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) a

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Publication Date
Thu Aug 28 2014
Journal Name
Iraqi National Journal Of Chemistry The Editorial Board
The New C-2,C-3 Substituted Heterocyclic Derivatives of L-Ascorbic acid: Synthesis, Characterization, and Bacterial Activity
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New Schiff bases derivatives [IV]a-e is prepared via condensation of Derythroascorbic acid with p-substituted aldehydes in dry benzene. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid[I] was chosen as starting material, compound prepared from the reaction of L-ascorbic acid as starting material. Compound[I] was prepared from the reaction of L-ascorbic acid with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess ofethyl α –chloroacetate in the presence of sodium acetate produce acorresebonding ester [II] , which was condensed with hydrazine hydrate to give new hydrazide [III] . The new Schiff bases [IV]a-e were synthesized by reaction of acid h

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Publication Date
Sun Nov 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study of Some Cellulose Derivatives As Hydrogel For Control Drug Release
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Neutral and semi-synthetic hydrophilic polymers are widely used

in pharmaceutical technology to fomlUlate as controlled release drugs

delivery systems ,cellulose derivatives is biocompatibilily, biodegradability , non-toxicity, its is a good candidate as drug carrier. In this study, polymers were used as cellulose derivatives like Methylcellulose (MC) & Soditun Carboxymetl1ylcellulose (NaCMC) as hydrogels for controlled delivery for two kinds of drugs, Cefotaxine

& Amoxycill ine trihydrate i n different media (Distilled water, Normal Saline & Buffer solution  PH=2). It has been shown that for sodium Carboxymethylcellulnse the drug release rate is more than the Mcthylcellulose and that the release

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Publication Date
Mon Dec 30 2024
Journal Name
Scientific Reports
Exploring dihydropyrimidone derivatives as modulators of carbohydrate catabolic enzyme to mitigate diabetes
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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Novel Methyl 2-(1,7,7-Tri methylbicyclo[2.2.1]hept-2-yieldene)hydrazinecarbodithioate Schiff Bases Derived From Methylhydrazine carbodithioate And Their Bi(III) And Ag(II) Complexes
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Novel bidentate Schiff bases having nitrogen-sulphur donor sequence was synthesized from condensation of racemate camphor, (R)-camphor and (S)-camphor with Methyl hydrazinecarbodithioate (SMDTC). Its metal complexes were also prepared through the reaction of these ligands with silver and bismuth salts. All complexes were characterized by elemental analyses and various physico-chemical techniques. These Schiff bases behaved as uninegatively charged bidentate ligands and coordinated to the metal ions via ?-nitrogen and thiolate sulphur atoms. The NS Schiff bases formed complexes of general formula, [M(NS)2] or [M(NS)2.H2O] where M is BiIII or AgI, the expected geometry is octahedral for Bi(III) complexes while Ag(I) is expected to oxidized t

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some O-[2-{''2Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives.
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11) have been synthesized from the starting material p-chloro – E- benzaldoxime 1. Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutes of aromatic acids. The structures of these compounds were characterized from their melting points, infra

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Mathematical Modelling of Gene Regulatory Networks
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    This research includes the use of an artificial intelligence algorithm, which is one of the algorithms of biological systems which is the algorithm of genetic regulatory networks (GRNs), which is a dynamic system for a group of variables representing space within time. To construct this biological system, we use (ODEs) and to analyze the stationarity of the model we use Euler's method. And through the factors that affect the process of gene expression in terms of inhibition and activation of the transcription process on DNA, we will use TF transcription factors. The current research aims to use the latest methods of the artificial intelligence algorithm. To apply Gene Regulation Networks (GRNs), we used a progr

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