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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 Jun 01 2026
Journal Name
Iop Conference Series: Earth And Environmental Science
Protease-Based Enzymatic Pretreatment Enhances Biodegradability of Dairy Wastewater Purification and SEC-HPLC Molecular Evidence
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Abstract<p> The large protein clumps in dairy effluent make it harder for microbes to break down the waste, making traditional biological treatment methods less effective. This research generated an extracellular protease from Pseudomonas aeruginosa, partially purified it, and utilized it as an enzymatic pretreatment to improve substrate accessibility for biological processes. The purification method, which included ammonium sulfate precipitation and dialysis, raised the specific activity from 1.21 to 20.26 U mg <sup>−1</sup> . This meant that the active enzyme fraction had been made stronger. Size-exclusion high-performa</p> ... Show More
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Publication Date
Mon Jan 10 2022
Journal Name
Journal Of Biomimetics, Biomaterials And Biomedical Engineering
Synthesis, Molecular Modeling, DNA Damage Interaction, and Antioxidant Potential of Hesperidin Loaded on Gold Nanoparticles
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The flavonoglycone hesperidin is recognized as a potent anti-inflammatory, anticancer, and antioxidant agent. However, its poor bioavailability is a crucial bottleneck regarding its therapeutic activity. Gold nanoparticles are widely used in drug delivery because of its unique properties that differ from bulk metal. Hesperidin loaded gold nanoparticles were successfully prepared to enhance its stability and bioactive potential, as well as to minimize the problems associated with its absorption. The free radical scavenging activities of hesperidin, gold nanoparticles, and hesperidin loaded gold nanoparticles were compared with that of Vitamin C and subsequently evaluated in vitro using 2,2-diphenyl-1-picrylhydrazyl assay. The antioxi

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Publication Date
Sun Jul 01 2018
Journal Name
The Iraqi Postgraduate Medical Journal
Molecular and Serologic Detection of HLA-B27 among Ankylosing Spondylitis Patients with Some Clinical Correlations
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BACKGROUND: HLA-B27 can effect clinical presentation and course of ankylosing spondylitis. Different detection techniques of HLA-B27 are available with variable sensitivities and specificities. OBJECTIVE: To compare serologic and molecular diagnostic techniques of detecting HLA-B27 status and to correlate it with some clinical variables among ankylosing spondylitis patients. PATIENTS AND METHODS: A cross-sectional study was conducted on 83 Iraqi patients with ankylosing spondylitis. Clinical and laboratory evaluations were reported. HLA-B27 status was determined in all patients by real-time PCR using HLA-B27 RealFast™ kit; ELISA method was used as well to detect soluble serum HLA-B27 antigens using Human Leukocyte Antigen® kit. RESULTS:

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Publication Date
Sun Mar 06 2016
Journal Name
Baghdad Science Journal
Molecular Identification of Rhizosphere Trichoderma spp. and Their Antagonistic Impact Against Some Plant Pathogenic Fungi
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The main aim of this study was to molecular identification and determine the antagonistic impact of rhizosphere Trichoderma spp. against some phytopathogenic fungi, including (Magnaporthe grisea) pyricularia oryzae, Rhizoctonia solani and Macrophomina phasolina. Four Trichoderma isolates were isolated from rhizosphere soils of the different host plants in different locations of Egyptian governorates. The morphological characterization of isolated Trichoderma as well as using of (ITS1-5.8S-ITS2) ribosomal gene sequence acquisition and data analyses. By comparing the results of DNA sequences of ITS region, the fungi represented one isolate were positively identified as T. asperellum (1 isolate T1) and one as T. longibrachiatum (1 isolate T2)

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Publication Date
Mon Dec 24 2018
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
MOLECULAR IDENTIFICATION AND PHYLOGENETIC-TREE ANALYSIS OF MONIEZIA SPECIES FROM SHEEP IN AL-DIWANIYAH CITY
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    The present study was performed to detect the molecular and the phylogenetic identification of species that belonging to the genus of Moniezia Blanchard, 1891 which affected intestines of sheep in Al-Diwaniyah city, Iraq; fifty intestine samples were sought for the infestation of Moniezia spp. from the city slaughterhouse from 1 October to 30 November 2017, this tapeworm was found to infest the intestines of 13 sheep.

 

    For morphological identify the genus of this tapeworm, eggs from one gravid proglottid of the thirteen worms were examined, polymerase chain reaction (PCR) and the PCR-product-based sequencing were applied on 4 Moniezia tapeworms targeti

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Publication Date
Sun Jun 01 2025
Journal Name
Egyptian Journal Of Veterinary Sciences
Molecular Detection of Klebseilla pneumoniae Isolated from Respiratory Infected Sheep and Histopathological Study in Rabbits
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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
A novel cryptosystem using integer power
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Various methods are utilized providing complexity for cryptosystem with the aim to increase the security and avoiding hacker attack. Hybrid cryptosystem is one of these cryptosystems which is used two types of cryptosystems and has many applications in data transmitted. This research, proposed a novel method that used power exponent instead of using the prime number directly and also providing complexity of asymmetric cryptosystems. This method has been applied theoretically in two public systems RSA and EL-Gamal. Power RSA and Power EL-Gamal are modified asymmetric cryptosystems, in which the power number is kept by the sender and the receiver. Moreover, we use group theory to prove that these cryptosystems work properly. Our exten

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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
SBOA: A Novel Heuristic Optimization Algorithm
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A new human-based heuristic optimization method, named the Snooker-Based Optimization Algorithm (SBOA), is introduced in this study. The inspiration for this method is drawn from the traits of sales elites—those qualities every salesperson aspires to possess. Typically, salespersons strive to enhance their skills through autonomous learning or by seeking guidance from others. Furthermore, they engage in regular communication with customers to gain approval for their products or services. Building upon this concept, SBOA aims to find the optimal solution within a given search space, traversing all positions to obtain all possible values. To assesses the feasibility and effectiveness of SBOA in comparison to other algorithms, we conducte

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Feline Calici Virus Isolation and Molecular Analysis in an Iraqi Cat in Baghdad
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The feline calicivirus (FCV) is a highly contagious and infectious virus that infects cats and causes moderate to stringent respiratory infections and oropharyngeal illness. It is prevalent in shelters and birthplace colonies and frequently infects kitten cats. 50 distinct cats were involved in the research, with samples acquired between October 2020 and January 2021. Swabs were taken from the oropharynx and conjunctiva, conditional on the signs of FCV disease septicity, to inspect viral nucleic acid from collecting samples, then extract the RNA from the swabs and turn it into a cDNA particle, and finally distinguishing the open reading frame nucleic acid gene 2 using a primer special for feline calicivirus, All specimens were taken

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Publication Date
Sun Jan 01 2017
Journal Name
Current Research In Microbiology And Biotechnology
Immunological and molecular detection of Helicobacter pylori in patients clinically diagnosed with chronic urticarial and atopic dermatitis
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To determine the relationship between Helicobacter pylori infection and skin disorders, sixty six patients who suffering from skin diseases include chronic urticarial (CU) and atopic dermatitis (AD) who attended at Dermatological Clinic/ Al-Numan Teaching Hospital from the beginning of October 2015 to the end of January 2016 with age (6-62) have been investigated and compared to twenty two samples of apparently healthy individuals were studied as control group. All the studied groups were subjected to measurement of antiHelicobacter pylori IgG antibodies by enzyme linked immuno sorbent assay (ELISA) and detection of 16S rRNA and CagA genes by using singleplex and multiplex PCR methods. The results of current study revealed that there was a

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