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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 Jan 01 2023
Journal Name
Materials Today: Proceedings
Preparation, characterization and preliminary cytotoxic evaluation of 6-mercaptopurine-coated biotinylated carbon dots nanoparticles as a drug delivery system
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Publication Date
Sun Jun 01 2025
Journal Name
Results In Materials
Adsorption, thermodynamic and corrosion study of enalapril malate pharmaceutical drug as corrosion inhibitor for carbon steel in saline solution
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Unused and expired pharmaceutical drugs are a novel type of organic corrosion inhibitor. They are less expensive, more effective, and less harmful than conventional organic corrosion inhibitors. This study investigated the effects of concentration, adsorption mechanism and thermodynamic parameters of enalapril malate (ENAP) as a corrosion inhibitor for carbon steel in a saline solution (3.5 % NaCl). The polarization method was used to determine the corrosion rate and inhibition efficiency. Field emission scanning electron microscopy (FE-SEM) and atomic force spectroscopy (AFM) were used to investigate the surface morphology and topography of carbon steel after immersion in both uninhibited and inhibited media for 24 h. Fourier transform inf

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Publication Date
Fri Apr 29 2022
Journal Name
Iraqi Journal Of Agricultural Sciences
STABL ISOTOPES AND HYDROCHEMICAL PARAMETER AS INDICATORS OF AL-RAZZAZA LAKE WATER INTERACTION WITH GROUNDWATER SURROUNDING / KARBALA GOVERNORATE- IRAQ.
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This research was aimed to study the exposure of Razzazah Lake  to major hydrological changes in recent years as a result of natural climatic changes  and  drought, high evaporation in lake due to stop discharge from Habbaniyah Lake  by Al- majera channel. During 2019, we collected surface water samples at three locations, and three samples from groundwater, in addition one samples from each location Imam Ali Drop and Sewage water  of Karbala. The Results  show that the heavy isotopes in lake and groundwater well are enriched during the warm period, and depleted during the cold period. Chemically, The dominant cations and anions in Al-Razzaza lake water are mainly of in Order  Ca > Na > Mg and  Cl>SO4 and the water

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Water Process Engineering
Removal kinetics of organic carbon from palm oil mill effluent by native duckweeds and its potential as a biofertilizer
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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Preparation and characterization of biomass-alumina composite as adsorbent for safranine-o dye from aqueous solution at different temperatures
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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Automation in architecture and its effect on the regeneration of traditional buildings: Al-Shawi House as a case study
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Abstract<p>The increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh</p> ... Show More
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Publication Date
Sun Jan 15 2012
Journal Name
Talanta
Molecularly imprinted polymer as sorbent in micro-solid phase extraction of ochratoxin A in coffee, grape juice and urine
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A simple, environmental friendly and selective sample preparation technique employing porous membrane protected micro-solid phase extraction (μ-SPE) loaded with molecularly imprinted polymer (MIP) for the determination of ochratoxin A (OTA) is described. After the extraction, the analyte was desorbed using ultrasonication and was analyzed using high performance liquid chromatography. Under the optimized conditions, the detection limits of OTA for coffee, grape juice and urine were 0.06 ng g−1, 0.02 and 0.02 ng mL−1, respectively while the quantification limits were 0.19 ng g−1, 0.06 and 0.08 ng mL−1, respectively. The recoveries of OTA from coffee spiked at 1, 25 and 50 ng g−1, grape juice and urine samples at 1, 25 and 50 ng mL

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Publication Date
Fri Aug 01 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of P53, as a marker of apoptosis in Hodgkin’s and Non Hodgkin’s lymphoma of the head and neck region
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Background: Malignant lymphomas represent about 5% of all malignancy of the head and neck region which can involve lymph nodes as well as soft tissue and bone of the maxillofacial region. Apoptosis is considered a vital component of various processes including normal cell turnover, proper development and functioning of the immune system. Inappropriate apoptosis is a factor in many human conditions including neurodegenerative diseases, ischemic damage, autoimmune disorders and many types of cancer. Expression of p53 Proteins in Hodgkin׳s and Non Hodgkin׳s lymphomas suggested that it can help in monitoring of patients and the markers may aid in controlling the progression of lymphoma and detect the degree of aggressiveness of the diseas

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Publication Date
Wed Nov 07 2018
Journal Name
Asian Journal Of Pharmaceutical And Clinical Research
INVESTIGATING THE EFFECT OF DIFFERENT GRADES AND CONCENTRATIONS OF PH‑SENSITIVE POLYMER ON PREPARATION AND CHARACTERIZATION OF LIDOCAINE HYDROCHLORIDE AS IN SITU GEL BUCCAL SPRAY
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Objective: The present study was aimed to develop a pH-triggered in situ gel for local release of lidocaine hydrochloride (lidocaine HCL) in the buccal cavity to improve the anesthetic effect of this amino amide drug which has very high water solubility. The formulations were introduced to the oral cavity as a spray to improve compliance and for easier administration.Methods: In this work, two grades of carbopol (934 and 940)-based in situ gel spray were designed. The formulations containing lidocaine HCl 5% were prepared by mixing different concentrations of carbopol with xanthan gum. Eight formulations were investigated and evaluated for gelation capacity, spray angle, volume of solution delivered per each actuation, rheological p

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Publication Date
Wed Aug 15 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study the Effect of Tool Design on the Mechanical Properties of Bobbin Friction Stir Welded 6061-T6 Aluminum Alloy
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Bobbin friction stir welding (BFSW) is a variant of the conventional friction stir welding (CFSW); it can weld the upper and lower surface of the work-piece in the same pass. This technique involves the bonding of materials without melting. In this work, the influence of tool design on the mechanical properties of welding joints of 6061-T6 aluminum alloy with 6.25 mm thickness produced by FSW bobbin tools was investigated and the best bobbin tool design was determined. Five different probe shapes (threaded straight cylindrical, straight cylindrical with 3 flat surfaces, straight cylindrical with 4 flat surfaces, threaded straight cylindrical with 3 flat surface and threaded straight cylindrical with 4 flat surfaces) with various dimensio

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