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  1. Article ; Online: Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2.

    Elzupir, Amin O

    Journal of biomolecular structure & dynamics

    2020  Volume 40, Issue 5, Page(s) 2113–2120

    Abstract: In December 2019, a new coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) led to the outbreak of a pulmonary disease called COVID-19, which killed thousands of people worldwide. Therefore, the necessity to find out the ... ...

    Abstract In December 2019, a new coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) led to the outbreak of a pulmonary disease called COVID-19, which killed thousands of people worldwide. Therefore, the necessity to find out the potential therapeutic pharmaceuticals is imperious. This study investigates the inhibitory effect of SARS-CoV-2 3-chymotrypsin-like protease (3CL
    MeSH term(s) COVID-19/drug therapy ; Caffeine/pharmacology ; Chymases ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Pharmaceutical Preparations ; Protease Inhibitors/pharmacology ; SARS-CoV-2
    Chemical Substances Pharmaceutical Preparations ; Protease Inhibitors ; Caffeine (3G6A5W338E) ; Chymases (EC 3.4.21.39)
    Keywords covid19
    Language English
    Publishing date 2020-10-23
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1835732
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  2. Article: Inhibition of SARS-CoV-2 main protease 3CL

    Elzupir, Amin O

    Journal of molecular structure

    2020  Volume 1222, Page(s) 128878

    Abstract: The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore, it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates ... ...

    Abstract The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore, it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates the inhibitory effect of the 3-chymotrypsin-like protease of SARS-CoV-2 (3CL
    Keywords covid19
    Language English
    Publishing date 2020-07-10
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.128878
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  3. Article: Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2

    Elzupir, Amin O

    J Biomol Struct Dyn

    Abstract: In December 2019, a new coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) led to the outbreak of a pulmonary disease called COVID-19, which killed thousands of people worldwide. Therefore, the necessity to find out the ... ...

    Abstract In December 2019, a new coronavirus named severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) led to the outbreak of a pulmonary disease called COVID-19, which killed thousands of people worldwide. Therefore, the necessity to find out the potential therapeutic pharmaceuticals is imperious. This study investigates the inhibitory effect of SARS-CoV-2 3-chymotrypsin-like protease (3CLpro) using caffeine and caffeine-containing pharmaceuticals (3CPs) based on molecular dynamics simulations and free energy calculations by means of molecular mechanics-Poisson-Boltzmann surface area (MMPBSA) and molecular mechanics-generalized-Born surface area (MMGBSA). Of these 3CPs, seven drugs approved by the US-Food and Drug Administration have shown a good binding affinity to the catalytic residues of 3CLpro of His41 and Cys145: caffeine, theophylline, dyphylline, pentoxifylline, linagliptin, bromotheophylline and istradefylline. Their binding affinity score ranged from -4.9 to -8.6 kcal/mol. The molecular dynamic simulation in an aqueous solution of docked complexes demonstrated that the 3CPs conformations bound to the active sites of 3CLpro during 200 ns molecular dynamics simulations. The free energy of binding also confirms the stability of the 3CPs-3CLpro complexes. To our knowledge, this in silico study shows for the first time very inexpensive drugs available in large quantities that can be potential inhibitors against 3CLpro. In particular, the repurposing of linagliptin, and caffeine are recommended for COVID-19 treatment after in vitro, in vivo and clinical trial validation. Communicated by Ramaswamy H. Sarma.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #889355
    Database COVID19

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  4. Article: Inhibition of SARS-CoV-2 main protease 3CL proby means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking

    Elzupir, Amin O.

    J. Mol. Struct.

    Abstract: The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore, it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates ... ...

    Abstract The coronavirus disease infections (COVID-19) caused by a new type of coronavirus (SARS-CoV-2) have been emerging in the entire world. Therefore, it is necessary to find out potential therapeutic pharmaceuticals for this disease. This study investigates the inhibitory effect of the 3-chymotrypsin-like protease of SARS-CoV-2 (3CL pro) using pharmaceuticals containing α-ketoamide group and pyridone ring based on molecular docking. Of these, eight pharmaceuticals approved by US-Food and Drug Administration have shown good contact with the catalytic residues of 3CL pro. They are telaprevir, temsirolimus, pimecrolimus, aminoglutethimide, apixaban, buspirone, lenalidomide, and pomalidomide. Their binding affinity score ranged from -5.6 to -7.4 kcal/mol. Hydrogen bonds were observed and reported. To the knowledge, this study report for the first time a compound that could be binding to ALA 285, the new residue resulting from genetic modification of 3CL proof SARS-CoV-2 that has increased its catalytic activity 3.6-fold compared with its predecessor 3CL proof SARS-CoV. It is recommended that telaprevir, and pyridone-containing pharmaceuticals including aminoglutethimide, apixaban, buspirone, lenalidomide, and pomalidomide be repurposed for COVID-19 treatment after suitable validation and clinical trials.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #637113
    Database COVID19

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  5. Article ; Online: Caffeine and caffeine-containing pharmaceuticals as promising inhibitors for 3-chymotrypsin-like protease of SARS-CoV-2

    Elzupir, Amin O.

    Journal of Biomolecular Structure and Dynamics

    2020  , Page(s) 1–8

    Keywords Molecular Biology ; Structural Biology ; General Medicine ; covid19
    Language English
    Publisher Informa UK Limited
    Publishing country uk
    Document type Article ; Online
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1835732
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Inhibition of SARS-CoV-2 main protease 3CLpro by means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking

    Elzupir, Amin O.

    Journal of Molecular Structure

    2020  Volume 1222, Page(s) 128878

    Keywords Inorganic Chemistry ; Organic Chemistry ; Analytical Chemistry ; Spectroscopy ; covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.128878
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  7. Article ; Online: Intermolecular CH-π Electrons Interaction in Poly (9,9-dioctylfluorenyl-2,7-diyl) (PFO): An Experimental and Theoretical Study.

    Elzupir, Amin O / Hussein, Rageh K / Ibnaouf, Khalid H

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 5

    Abstract: This study demonstrates the presence of CH-π interaction in poly [9,9-dioctylfluorenyl-2,7-diyl] (PFO-1) due to an aggregate formation of PFO-1 in the liquid state. The absorption spectra of PFO-1 in certain solvents at low concentrations showed a single ...

    Abstract This study demonstrates the presence of CH-π interaction in poly [9,9-dioctylfluorenyl-2,7-diyl] (PFO-1) due to an aggregate formation of PFO-1 in the liquid state. The absorption spectra of PFO-1 in certain solvents at low concentrations showed a single band at 390 nm. However, when using high concentrations, a new band at 437 nm appeared. This band is due to the aggregate formation of PFO-1. The aggregate formation occurs as a result of the CH interaction of the
    Language English
    Publishing date 2022-02-23
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27051488
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  8. Article ; Online: Health risk from aflatoxins in processed meat products in Riyadh, KSA.

    Elzupir, Amin O / Abdulkhair, Babiker Y

    Toxicon : official journal of the International Society on Toxinology

    2020  Volume 181, Page(s) 1–5

    Abstract: This study investigated the health risks associated with aflatoxins (AFs) in processed meat products (PMP) sold in Riyadh, Kingdom of Saudi Arabia. The occurrence and levels of AFs were assessed using high-performance liquid chromatography with ... ...

    Abstract This study investigated the health risks associated with aflatoxins (AFs) in processed meat products (PMP) sold in Riyadh, Kingdom of Saudi Arabia. The occurrence and levels of AFs were assessed using high-performance liquid chromatography with fluorescence detection (HPLC-FD), whereas the cancer risk attributed to the consumption of meat products containing AFs was estimated by means of margin of exposure (MOE) on a scale of 100-600, representing high and low exposure, respectively. The results indicated that 37.5% of the samples were contaminated, with concentrations ranging from 0.30 to 52.93 μg/kg, at an average of 6.4 ± 12.58 μg/kg. The percentage contamination levels with total AFs higher than the permissible Saudi limit of 20 μg/kg were 4% of samples analysed and 10% of contaminated samples. AFB1 and AFG1 were the most prevalent toxins, followed by AFB2; AFG2 was not detected in any sample. The MOE was found to be 175 and 311 for total AFs in processed beef meat and poultry meat products, respectively. These results showed that the daily intake of AF-contaminated PMP may constitute a public health concern. To our knowledge, this is the first study to report the health risk associated with PMP contaminated with AFs.
    MeSH term(s) Aflatoxins ; Food Contamination/statistics & numerical data ; Meat ; Meat Products
    Chemical Substances Aflatoxins
    Language English
    Publishing date 2020-04-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 204479-1
    ISSN 1879-3150 ; 0041-0101
    ISSN (online) 1879-3150
    ISSN 0041-0101
    DOI 10.1016/j.toxicon.2020.04.092
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  9. Article: Inhibitory Activity of

    Idriss, Hajo / Siddig, Babeker / González-Maldonado, Pamela / Elkhair, H M / Alakhras, Abbas I / Abdallah, Emad M / Elzupir, Amin O / Sotelo, Pablo H

    Plants (Basel, Switzerland)

    2023  Volume 12, Issue 3

    Abstract: Medicinal herbs have long been utilized to treat various diseases or to relieve the symptoms of some ailments for extended periods. The present investigation demonstrates the phytochemical profile, molecular docking, anti- ...

    Abstract Medicinal herbs have long been utilized to treat various diseases or to relieve the symptoms of some ailments for extended periods. The present investigation demonstrates the phytochemical profile, molecular docking, anti-
    Language English
    Publishing date 2023-01-19
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2704341-1
    ISSN 2223-7747
    ISSN 2223-7747
    DOI 10.3390/plants12030460
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  10. Article ; Online: Insight to aspirin sorption behavior on carbon nanotubes from aqueous solution: Thermodynamics, kinetics, influence of functionalization and solution parameters.

    Elamin, Mohamed R / Abdulkhair, Babiker Y / Elzupir, Amin O

    Scientific reports

    2019  Volume 9, Issue 1, Page(s) 12795

    Abstract: The chronic exposure to the pharmaceuticals and personal care products contaminants in water represent a serious public health problem to man and animal. We studied the removal of aspirin (Asp) as an example to these hazardous materials from an aqueous ... ...

    Abstract The chronic exposure to the pharmaceuticals and personal care products contaminants in water represent a serious public health problem to man and animal. We studied the removal of aspirin (Asp) as an example to these hazardous materials from an aqueous solution using functionalized (FMCNT) and pristine multiwall carbon nanotubes (PMCNT). The characterization of synthetic sorbents was examined with scanning electron energy-dispersive microscopy and transmission electron microscopy. The effects of adsorption time, sorbent mass, solution pH, ionic strength, and temperature were optimized. The functionalization increased the surface area from 151 to 181 m
    Language English
    Publishing date 2019-09-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-019-49331-6
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