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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
Sun Oct 10 2021
Journal Name
Journal Of Physics
A novel kite cross hexagonal search algorithm for fast block motion estimation
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The performance quality and searching speed of Block Matching (BM) algorithm are affected by shapes and sizes of the search patterns used in the algorithm. In this paper, Kite Cross Hexagonal Search (KCHS) is proposed. This algorithm uses different search patterns (kite, cross, and hexagonal) to search for the best Motion Vector (MV). In first step, KCHS uses cross search pattern. In second step, it uses one of kite search patterns (up, down, left, or right depending on the first step). In subsequent steps, it uses large/small Hexagonal Search (HS) patterns. This new algorithm is compared with several known fast block matching algorithms. Comparisons are based on search points and Peak Signal to Noise Ratio (PSNR). According to resul

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Publication Date
Thu Dec 31 2020
Journal Name
College Of Islamic Sciences
The cultural identity in the novel "The American Granddaughter" by writer InamKaghi
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The identity of the cultural identity of the party (the ego and the other) during a series of questions subject to the transformations of history and the process of culture, the search of identity and its characteristics within the novel discourse calls to address the cultural impact communication discourse aims to reveal the functional and intellectual benefits that contributed to the formation of cultural identity, and stand at the most important manifestations And the secretions that mimic a world remains part of it present in the imagination of the producer of the text is moving in accordance with the holistic perception of the world embedded between the lines of the trial.The question of identity as an intellectual dimension in orde

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Small Nuclear RNA 64 (snoRNA64): A novel Tumor Biomarker for Pancreatic Cancer
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The pancreatic ductal adenocarcinoma (PDAC), which represents over 90% of pancreatic cancer cases,
has the highest proliferative and metastatic rate in comparison to other pancreatic cancer compartments. This
study is designed to determine whether small nucleolar RNA, H/ACA box 64 (snoRNA64) is associated with
pancreatic cancer initiation and progression. Gene expression data from the Gene Expression Omnibus (GEO)
repository have shown that snoRNA64 expression is reduced in primary and metastatic pancreatic cancer as
compared to normal tissues based on statistical analysis of the in Silico analysis. Using qPCR techniques,
pancreatic cancer cell lines include PK-1, PK-8, PK-4, and Mia PaCa-2 with differ

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The substitutions of Strontium by yttrium and their effects on Bi<sub>2</sub>Sr<sub>2</sub>-<sub>x</sub>Y<sub>x</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10</sub>+<sub>δ</sub> superconducting compound
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Abstract<p>Superconducting compound Bi<sub>2</sub>Sr2-<sub>x</sub>Y<sub>x</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10+δ</sub> were Synthesized by method of solid state reaction, at 1033 K for 160 hours temperature of the sintering at normal atmospheric pressure where substitutions Yttrium oxide with Strontium. When Y2O3 concentration (0.0, 0.1, 0.2, 0.3, 0.4 and 0.5). All specimens of Bi<sub>2</sub>Sr<sub>2</sub>Ca<sub>2</sub>Cu<sub>3</sub>O<sub>10+δ</sub> superconducting compounds were examined. The resistivity of electrical was checked by the four point probe technique, It was found th</p> ... Show More
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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Tue Oct 25 2016
Journal Name
Iosr Journal Of Pharmacy And Biological Sciences
Molecular study of blaVEB-1 gene in Proteus mirabilis isolated from clinical Samples from Baghdad City’s hospitals
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From different hospitals in Baghdad city, 25 clinical isolates of Proteus spp. were collected from different clinical samples, all isolates were identified as Proteus mirabilis by using bacteriological and biochemical assays in addition to Vitek-2 identification system. 15 (60%) isolates were identifying as Proteus mirabilis. The susceptibility of P. mirabilis isolates towards cefotaxime and ceftazidime was (66.6 %), (20%) consecutively; while extended spectrum β-lactamases producing P. mirabilis percentage was (30.7 %). Because blaVEB-1 was documented as an important indicator for increasing risk of extended spectrum beta ßlactamases producing P. mirabilis isolates that began to spread from many geographic area to Far east which inc

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Global Pharma Technology
Molecular Investigation of Curli Fimbriae Genes in Enterobacter cloacae Isolated from Various Clinical Sources in Baghdad, Iraq
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Thirteen isolates were collected from various clinical sources during the periodfrom 22/10/2017 to 22/12/2017. All the isolates were diagnosed based on the microscopic and biochemical propertiesby Vitek-2 Compact system. All isolates formed biofilm 100%, with 30% of isolatesbiofilm produced strongly and 70% on medium. The results of the present study have shown the presence of Curli fimbriae genes in E. cloacae bacteria from cases of urinary tract infections, infected patient with blood bacteremia and inflammation of wounds. Curli fimbriae is considered to be an important factor in the virulence of E.cloacae bacteria, which plays an important role in adhering and combining cells on solid surfaces to form the biofilmand helps in the adhesion

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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Autophagy or Apoptosis: Anticancer Molecular Mechanism of Epigallocatechin Gallate with Natural Polyphenol Effect on HepG2 Cells Viability
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Background: The anticancer impact of Epigallocatechin gallate (EGCG) the highly active polyphenol of green tea was abundantly studied.  Though, the exact mechanism of its cytotoxicity is still under investigation. Objectives: Hence, the current study designed to investigate the molecular target of EGCG in HepG2 cells on thirteen autophagy- and/or apoptosis- related genes. Methods: The apoptosis detection analyses such as flow cytometry and dual apoptosis assay were used. The genes expression profile was explored by the real-time quantitative-PCR. Results: EGCG increases G0/G1 cell cycle arrest and the real-time apoptosis markers proteins leading to stimulate apoptos

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Publication Date
Tue Aug 22 2023
Journal Name
Microbial Science Archives
Unveiling Westiellopsis akinetica: a novel species in the Iraqi habitat, and contrasting its distinctive attributes with Westiellopsis prolifica
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This is the first record of a new species of cyanobacteria Westiellopsis akinetica in the Iraqi environment, Samples were collected on June 2013 and the existence of it was not documented before. We isolated and purified this species ten years ago in Iraq, but we couldn't identify accurately based on all taxonomic handbooks. This is due to the species features being different from the other documented species in the available taxonomic lectures. It resembled many species by morphological characteristics such as Fischerella muscicola, Fischerella thermalis, Westiellopsis biateralis SA16. Westiellopsis interrupta, Westiellopsis persica SA33, Westiellopsis prolifica and Symphyonema bifilamentata. Describing a new species of the Westiellops

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Design and study the effect of inner bore diameter on the magnetic and optical properties of the unipolar lens
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    Many designs have been suggested for unipolar magnetic lenses based on changing the width of the inner bore and fixing the other geometrical parameters of the lens to improve the performance of unipolar magnetic lenses. The investigation of a study of each design included the calculation of its axial magnetic field the magnetization of the lens in addition to the magnetic flux density using the Finite Element Method (FEM) the Magnetic Electron Lenses Operation (MELOP) program version 1 at three different values of current density (6,4,2 A/mm2). As a result, the clearest values and behaviors were obtained at current density (2 A/mm2). it was found that the best magnetizing properties, the high

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