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  1. Article ; Online: Tepotinib and tivantinib as potential inhibitors for the serine/threonine kinase of the mpox virus: insights from structural bioinformatics analysis.

    Abduljalil, Jameel M / Elfiky, Abdo A / AlKhazindar, Maha M

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–11

    Abstract: The serine/threonine kinase (STK) plays a central role as the primary kinase in poxviruses, directing phosphoryl transfer reactions. Such reactions are pivotal for the activation of certain proteins during viral replication, assembly, and maturation. ... ...

    Abstract The serine/threonine kinase (STK) plays a central role as the primary kinase in poxviruses, directing phosphoryl transfer reactions. Such reactions are pivotal for the activation of certain proteins during viral replication, assembly, and maturation. Therefore, targeting this key protein is anticipated to impede virus replication. In this work, a structural bioinformatics approach was employed to evaluate the potential of drug-like kinase inhibitors in binding to the ATP-binding pocket on the STK of the Mpox virus. Virtual screening of known kinase inhibitors revealed that the top 10 inhibitors exhibited binding affinities ranging from -8.59 to -12.05 kcal/mol. The rescoring of compounds using the deep-learning default model in GNINA was performed to predict accurate binding poses. Subsequently, the top three inhibitors underwent unbiased molecular dynamics (MD) simulations for 100 ns. Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) analysis and Principal Component Analysis (PCA) suggested tepotinib as a competitive inhibitor for Mpox virus STK as evidenced by its binding free energy and the induction of similar conformational behavior of the enzyme. Nevertheless, it is sensible to experimentally test all top 10 compounds, as scoring functions and energy calculations may not consistently align with experimental findings. These insights are poised to provide an attempt to identify an effective inhibitor for the Mpox virus.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2024-03-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2323699
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: Using Clustered Regularly Interspaced Short Palindromic Repeats for Recombinant Biosynthesis of Antimicrobial Peptides as Anti-COVID-19 Agents.

    Elnagdy, Sherif / AlKhazindar, Maha

    ACS pharmacology & translational science

    2022  Volume 5, Issue 3, Page(s) 177–178

    Abstract: The SARS-CoV-2 pandemic has caused the death of 5.5 million people and the infection of more than 323 million people as of January 2022. The remarkable increase in pathogenicity and virulence might have occurred as a result of viral RNA mutations. To ... ...

    Abstract The SARS-CoV-2 pandemic has caused the death of 5.5 million people and the infection of more than 323 million people as of January 2022. The remarkable increase in pathogenicity and virulence might have occurred as a result of viral RNA mutations. To date, few antiviral drugs have been authorized for emergency use, but not yet approved, to treat mild to moderate COVID-19, with serious drawbacks and side effects. Antimicrobial peptides (AMPs) play an important role in the host's innate and adaptive immune system against a wide range of microbial infections. Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR) is thought to be used to increase the recombinant biosynthesis of AMPs. There have been studies that reported the production of AMPs using CRISPR. Therefore, CRISPR is expected to play an important role in the production of AMPs as next-generation, safe, affordable, and efficient antiviral drugs in general and for the treatment of COVID-19 in particular, in addition to AMPs being efficient immunomodulators.
    Language English
    Publishing date 2022-02-10
    Publishing country United States
    Document type Journal Article
    ISSN 2575-9108
    ISSN (online) 2575-9108
    DOI 10.1021/acsptsci.1c00252
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: The Potential of Antimicrobial Peptides as an Antiviral Therapy against COVID-19.

    Elnagdy, Sherif / AlKhazindar, Maha

    ACS pharmacology & translational science

    2020  Volume 3, Issue 4, Page(s) 780–782

    Abstract: COVID-19 is currently considered as a life-threatening pandemic viral infection. Finding an antiviral drug or a vaccine is the only route for humans' survival against it. To date, no specific antiviral treatment has been confirmed. Antimicrobial peptides ...

    Abstract COVID-19 is currently considered as a life-threatening pandemic viral infection. Finding an antiviral drug or a vaccine is the only route for humans' survival against it. To date, no specific antiviral treatment has been confirmed. Antimicrobial peptides (AMPs) have been widely regarded as a promising solution to combat harmful microorganisms. They are biologically active molecules produced by different organisms as an essential component of their innate immune response against invading pathogens. Lactoferrin (LF), one of the AMPs, is an iron-binding glycoprotein that is present in several mucosal secretions. The antiviral activity of LF exists against a wide range of human and animal viruses (DNA and RNA). LF was proven to increase the host immunity against viral infection. Since LF is one of the constituents of breast milk and significantly located at the mucosal layers of the human body, it is considered the first line of defense against microbial infection. LF was reported to have antiviral activity against SARS-CoV infection. The significant antiviral activity of LF makes it a potential option as an immunity enhancer, a drug or a drug conjugate with conventional antivirals. The affordability, environmental safety, and efficiency of LFs will make them superior to all other control strategies.
    Keywords covid19
    Language English
    Publishing date 2020-06-16
    Publishing country United States
    Document type Journal Article
    ISSN 2575-9108
    ISSN (online) 2575-9108
    DOI 10.1021/acsptsci.0c00059
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Serine/threonine kinase of Mpox virus: computational modeling and structural analysis.

    Abduljalil, Jameel M / Al-Madhagi, Haitham A / Elfiky, Abdo A / AlKhazindar, Maha M

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–12

    Abstract: Kinases catalyze phosphoryl transfer from a nucleoside triphosphate (usually ATP) to an amino acid on a protein for activation purposes. Although kinases are well-appreciated drug targets in different viruses and cancers, these enzymes in poxviruses ... ...

    Abstract Kinases catalyze phosphoryl transfer from a nucleoside triphosphate (usually ATP) to an amino acid on a protein for activation purposes. Although kinases are well-appreciated drug targets in different viruses and cancers, these enzymes in poxviruses received limited attention from the research community. In poxvirus, the production of infectious particles in the infected cells depends on a serine/threonine protein kinase (STK) that activates proteins implicated in the assembly of new virions. This work aimed to elucidate the structure and dynamics of the major kinase STK from Mpox virus (
    Language English
    Publishing date 2023-10-17
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2270680
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  5. Article ; Online: Computational identification of drug-like marine natural products as potential RNA polymerase inhibitors against Nipah virus.

    Abduljalil, Jameel M / Elfiky, Abdo A / Sayed, El-Sayed T A / AlKhazindar, Maha M

    Computational biology and chemistry

    2023  Volume 104, Page(s) 107850

    Abstract: Nipah virus (NiV) has been an alarming threat to human populations in southern Asia for more than a decade. It is one of the most deadly viruses in the Mononegavirales order. Despite its high mortality rate and virulence, no chemotherapeutic agent or ... ...

    Abstract Nipah virus (NiV) has been an alarming threat to human populations in southern Asia for more than a decade. It is one of the most deadly viruses in the Mononegavirales order. Despite its high mortality rate and virulence, no chemotherapeutic agent or vaccine is publicly available. Hence, this work was conducted to computationally screen marine natural products database for drug-like potential inhibitors for the viral RNA-dependent RNA polymerase (RdRp). The structural model was subjected to molecular dynamics (MD) simulation to obtain the native ensemble of the protein. The CMNPDB dataset of marine natural products was filtered to retain only compounds following Lipinski's five rules. The molecules were energy minimized and docked into different conformers of the RdRp using AutoDock Vina. The best 35 molecules were rescored by GNINA, a deep learning-based docking software. The resulting nine compounds were evaluated for their pharmacokinetic profiles and medicinal chemistry properties. The best five compounds were subjected to MD simulation for 100 ns, followed by binding free energy estimation via Molecular Mechanics/ Generalized Born Surface Area (MM/GBSA) calculations. The results showed remarkable behavior of five hits as inferred by stable binding pose and orientation to block the exit channel of RNA synthesis products in the RdRp cavity. These hits are promising starting materials for in vitro validation and structural modifications to enhance the pharmacokinetic and medicinal chemistry properties for developing antiviral lead compounds.
    MeSH term(s) Humans ; Nipah Virus/metabolism ; Biological Products/pharmacology ; Enzyme Inhibitors/chemistry ; Molecular Dynamics Simulation ; RNA-Dependent RNA Polymerase/metabolism ; Antiviral Agents/pharmacology ; Antiviral Agents/chemistry ; DNA-Directed RNA Polymerases/metabolism ; Molecular Docking Simulation
    Chemical Substances Biological Products ; Enzyme Inhibitors ; RNA-Dependent RNA Polymerase (EC 2.7.7.48) ; Antiviral Agents ; DNA-Directed RNA Polymerases (EC 2.7.7.6)
    Language English
    Publishing date 2023-03-07
    Publishing country England
    Document type Journal Article
    ISSN 1476-928X
    ISSN (online) 1476-928X
    DOI 10.1016/j.compbiolchem.2023.107850
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Can lactoferrin boost human immunity against COVID-19?

    AlKhazindar, M / Elnagdy, S M

    Pathogens and global health

    2020  Volume 114, Issue 5, Page(s) 234–235

    Keywords covid19
    Language English
    Publishing date 2020-06-12
    Publishing country England
    Document type Journal Article ; Comment
    ZDB-ID 2625162-0
    ISSN 2047-7732 ; 2047-7724
    ISSN (online) 2047-7732
    ISSN 2047-7724
    DOI 10.1080/20477724.2020.1779514
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Ud II Zs.196: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

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  7. Article ; Online: In silico

    Abduljalil, Jameel M / Elfiky, Abdo A / Sayed, El-Sayed T A / AlKhazindar, Maha M

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 17, Page(s) 8215–8229

    Abstract: The large (L) protein ... ...

    Abstract The large (L) protein of
    Language English
    Publishing date 2022-10-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2130987
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  8. Article ; Online: The Potential of Antimicrobial Peptides as an Antiviral Therapy against COVID-19

    Elnagdy, Sherif / AlKhazindar, Maha

    ACS Pharmacology & Translational Science

    2020  Volume 3, Issue 4, Page(s) 780–782

    Keywords covid19
    Language English
    Publisher American Chemical Society (ACS)
    Publishing country us
    Document type Article ; Online
    ISSN 2575-9108
    DOI 10.1021/acsptsci.0c00059
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article: The Potential of Antimicrobial Peptides as an Antiviral Therapy against COVID-19

    Elnagdy, Sherif / AlKhazindar, Maha

    ACS Pharmacol Transl Sci

    Abstract: COVID-19 is currently considered as a life-threatening pandemic viral infection. Finding an antiviral drug or a vaccine is the only route for humans' survival against it. To date, no specific antiviral treatment has been confirmed. Antimicrobial peptides ...

    Abstract COVID-19 is currently considered as a life-threatening pandemic viral infection. Finding an antiviral drug or a vaccine is the only route for humans' survival against it. To date, no specific antiviral treatment has been confirmed. Antimicrobial peptides (AMPs) have been widely regarded as a promising solution to combat harmful microorganisms. They are biologically active molecules produced by different organisms as an essential component of their innate immune response against invading pathogens. Lactoferrin (LF), one of the AMPs, is an iron-binding glycoprotein that is present in several mucosal secretions. The antiviral activity of LF exists against a wide range of human and animal viruses (DNA and RNA). LF was proven to increase the host immunity against viral infection. Since LF is one of the constituents of breast milk and significantly located at the mucosal layers of the human body, it is considered the first line of defense against microbial infection. LF was reported to have antiviral activity against SARS-CoV infection. The significant antiviral activity of LF makes it a potential option as an immunity enhancer, a drug or a drug conjugate with conventional antivirals. The affordability, environmental safety, and efficiency of LFs will make them superior to all other control strategies.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #606557
    Database COVID19

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  10. Article ; Online: Infectious Pepper Mild Mottle Virus and Human Adenoviruses as Viral Indices in Sewage and Water Samples.

    Rashed, Mohammed Kamal / El-Senousy, Waled Morsy / Sayed, ElSayed Tarek Abd ElSalam / AlKhazindar, Maha

    Food and environmental virology

    2022  Volume 14, Issue 3, Page(s) 246–257

    Abstract: The objective of this study was to compare human adenoviruses (HAdVs) genome and infectivity, polyomaviruses (JC and BK) genome (JCPyVs) and (BKPyVs), Pepper Mild Mottle Virus (PMMoV) genome and infectivity, and infectious bacteriophages as viral indices ...

    Abstract The objective of this study was to compare human adenoviruses (HAdVs) genome and infectivity, polyomaviruses (JC and BK) genome (JCPyVs) and (BKPyVs), Pepper Mild Mottle Virus (PMMoV) genome and infectivity, and infectious bacteriophages as viral indices for sewage and water samples. One hundred and forty-four samples were collected from inlets and outlets of water and wastewater treatment plants (WTPs), and WWTPs within Greater Cairo from October 2015 till March 2017. Two methods of viral concentration [Aluminium hydroxide (Al(OH)
    MeSH term(s) Adenoviruses, Human/genetics ; Drinking Water ; Humans ; Sewage ; Tobamovirus ; Waste Water ; Water Microbiology
    Chemical Substances Drinking Water ; Sewage ; Waste Water
    Language English
    Publishing date 2022-06-17
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2487173-4
    ISSN 1867-0342 ; 1867-0334
    ISSN (online) 1867-0342
    ISSN 1867-0334
    DOI 10.1007/s12560-022-09525-0
    Database MEDical Literature Analysis and Retrieval System OnLINE

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