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  1. Article: Inhibition of SARS-CoV-2 NSP-15 by Uridine-5'-Monophosphate Analogues Using QSAR Modelling, Molecular Dynamics Simulations, and Free Energy Landscape.

    Alshahrani, Mohammed Merae

    Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society

    2023  Volume 32, Issue 1, Page(s) 101914

    Abstract: SARS-CoV-2 is accountable for severe social and economic disruption around the world causing COVID-19. Non-structural protein-15 (NSP15) possesses a domain that is vital to the viral life cycle and is known as uridylate-specific endoribonuclease (EndoU). ...

    Abstract SARS-CoV-2 is accountable for severe social and economic disruption around the world causing COVID-19. Non-structural protein-15 (NSP15) possesses a domain that is vital to the viral life cycle and is known as uridylate-specific endoribonuclease (EndoU). This domain binds to the uridine 5'-monophosphate (U5P) so that the protein may carry out its native activity. It is considered a vital drug target to inhibit the growth of the virus. Thus, in this current study, ML-based QSAR and virtual screening of U5P analogues targeting Nsp15 were performed to identify potential molecules against SARS-CoV-2. Screening of 816 unique U5P analogues using ML-based QSAR identified 397 compounds ranked on their predicted bioactivity (pIC50). Further, molecular docking and hydrogen bond interaction analysis resulted in the selection of the top three compounds (
    Language English
    Publishing date 2023-12-10
    Publishing country Saudi Arabia
    Document type Journal Article
    ZDB-ID 1378024-4
    ISSN 1319-0164
    ISSN 1319-0164
    DOI 10.1016/j.jsps.2023.101914
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4758: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article: Side Effects of Mixing Vaccines against COVID-19 Infection among Saudi Population.

    Alshahrani, Mohammed Merae / Alqahtani, Abdulaziz

    Vaccines

    2022  Volume 10, Issue 4

    Abstract: Background: Mixing two different vaccines has been utilized to minimize the impact of any supply chain interruptions and to combat the COVID-19 pandemic in Saudi Arabia. We conducted this study to evaluate the side effects, if any, associated with the ... ...

    Abstract Background: Mixing two different vaccines has been utilized to minimize the impact of any supply chain interruptions and to combat the COVID-19 pandemic in Saudi Arabia. We conducted this study to evaluate the side effects, if any, associated with the mixed vaccination approach.
    Methods: An online survey study was administered among COVID-19 vaccine recipients in Saudi Arabia. Symptoms post vaccination were assessed in 311 vaccinated participants with two matched doses of either Oxford-AstraZeneca or Pfizer-BioNTech vaccines, or two mixed doses, respectively.
    Results: After the second dose, around 31% of the matched vaccine group reported no symptoms, while only 6% of the mixed vaccine group reported no symptoms. Most of the side effects after the second dose associated with matched vaccines were injection site pain (46%), while the mixed vaccines group reported significantly more symptoms compared with the matched vaccine group, which included fever (41%), fatigue (66%), muscle pain (44%), chills (17%) and injection site pain (60%).
    Conclusion: The data suggest the overall safety of the mixed vaccination protocol; however, it might be associated with side effects such as fever, fatigue, muscle pain, chills, and injection site pain. Further studies with a larger cohort size could shed more light on this aspect, which would be imperative for deciding to utilize a mixed vaccination approach.
    Language English
    Publishing date 2022-03-27
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2703319-3
    ISSN 2076-393X
    ISSN 2076-393X
    DOI 10.3390/vaccines10040519
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  3. Article ; Online: Structural and Dynamical Basis of VP35-RBD Inhibition by Marine Fungi Compounds to Combat Marburg Virus Infection.

    Alawam, Abdullah S / Alawam, Hadil Sultan / Alshahrani, Mohammed Merae / Alwethaynani, Maher S / Alneghery, Lina M / Alamri, Mubarak A

    Marine drugs

    2024  Volume 22, Issue 1

    Abstract: The Marburg virus (MBV), a deadly pathogen, poses a serious threat to world health due to the lack of effective treatments, calling for an immediate search for targeted and efficient treatments. In this study, we focused on compounds originating from ... ...

    Abstract The Marburg virus (MBV), a deadly pathogen, poses a serious threat to world health due to the lack of effective treatments, calling for an immediate search for targeted and efficient treatments. In this study, we focused on compounds originating from marine fungi in order to identify possible inhibitory compounds against the Marburg virus (MBV) VP35-RNA binding domain (VP35-RBD) using a computational approach. We started with a virtual screening procedure using the Lipinski filter as a guide. Based on their docking scores, 42 potential candidates were found. Four of these compounds-CMNPD17596, CMNPD22144, CMNPD25994, and CMNPD17598-as well as myricetin, the control compound, were chosen for re-docking analysis. Re-docking revealed that these particular compounds had a higher affinity for MBV VP35-RBD in comparison to the control. Analyzing the chemical interactions revealed unique binding properties for every compound, identified by a range of Pi-cation interactions and hydrogen bond types. We were able to learn more about the dynamic behaviors and stability of the protein-ligand complexes through a 200-nanosecond molecular dynamics simulation, as demonstrated by the compounds' consistent RMSD and RMSF values. The multidimensional nature of the data was clarified by the application of principal component analysis, which suggested stable conformations in the complexes with little modification. Further insight into the energy profiles and stability states of these complexes was also obtained by an examination of the free energy landscape. Our findings underscore the effectiveness of computational strategies in identifying and analyzing potential inhibitors for MBV VP35-RBD, offering promising paths for further experimental investigations and possible therapeutic development against the MBV.
    MeSH term(s) Animals ; Marburg Virus Disease ; RNA-Binding Motifs ; Fungi ; Hydrogen Bonding ; Molecular Dynamics Simulation
    Language English
    Publishing date 2024-01-03
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2175190-0
    ISSN 1660-3397 ; 1660-3397
    ISSN (online) 1660-3397
    ISSN 1660-3397
    DOI 10.3390/md22010034
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  4. Article ; Online: Establishing the Role of Iridoids as Potential Kirsten Rat Sarcoma Viral Oncogene Homolog G12C Inhibitors Using Molecular Docking; Molecular Docking Simulation; Molecular Mechanics Poisson-Boltzmann Surface Area; Frontier Molecular Orbital Theory; Molecular Electrostatic Potential; and Absorption, Distribution, Metabolism, Excretion, and Toxicity Analysis.

    Alamri, Mubarak A / Alawam, Abdullah S / Alshahrani, Mohammed Merae / Kawsar, Sarkar M A / Prinsa / Saha, Supriyo

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 13

    Abstract: The RAS gene family is one of the most frequently mutated oncogenes in human cancers. In KRAS, mutations of G12D and G12C are common. Here, 52 iridoids were selected and docked against 8AFB (KRAS G12C receptor) using Sotorasib as the standard. As per the ...

    Abstract The RAS gene family is one of the most frequently mutated oncogenes in human cancers. In KRAS, mutations of G12D and G12C are common. Here, 52 iridoids were selected and docked against 8AFB (KRAS G12C receptor) using Sotorasib as the standard. As per the docking interaction data, 6-
    MeSH term(s) Humans ; Molecular Docking Simulation ; Proto-Oncogene Proteins p21(ras)/genetics ; Genes, ras ; Static Electricity ; Molecular Dynamics Simulation ; Iridoids/pharmacology ; Iridoids/chemistry ; Esters
    Chemical Substances Proto-Oncogene Proteins p21(ras) (EC 3.6.5.2) ; loganic acid (22255-40-9) ; Iridoids ; Esters
    Language English
    Publishing date 2023-06-28
    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/molecules28135050
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  5. Article ; Online: Novel Glu-based pyrazolo[3,4-d]pyrimidine analogues: design, synthesis and biological evaluation as DHFR and TS dual inhibitors.

    Mahnashi, Mater / Alshahrani, Mohammed Merae / Al Ali, Amer / Asiri, Abdulaziz / Abou-Salim, Mahrous A

    Journal of enzyme inhibition and medicinal chemistry

    2023  Volume 38, Issue 1, Page(s) 2203879

    Abstract: A novel series of multifunctional pyrazolo[3,4-d]pyrimidine-based glutamate analogs ( ...

    Abstract A novel series of multifunctional pyrazolo[3,4-d]pyrimidine-based glutamate analogs (
    MeSH term(s) Humans ; Structure-Activity Relationship ; Drug Screening Assays, Antitumor ; Pyrimidines/chemistry ; Antineoplastic Agents/chemistry ; Folic Acid Antagonists ; Neoplasms ; Molecular Structure ; Cell Proliferation ; Drug Design
    Chemical Substances Pyrimidines ; Antineoplastic Agents ; Folic Acid Antagonists
    Language English
    Publishing date 2023-04-20
    Publishing country England
    Document type Journal Article
    ZDB-ID 2082578-X
    ISSN 1475-6374 ; 1475-6366
    ISSN (online) 1475-6374
    ISSN 1475-6366
    DOI 10.1080/14756366.2023.2203879
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 3004: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  6. Article: Identification of Potential

    Orabi, Mohamed A A / Alshahrani, Mohammed Merae / Sayed, Ahmed M / Abouelela, Mohamed E / Shaaban, Khaled A / Abdel-Sattar, El-Shaymaa

    Metabolites

    2023  Volume 13, Issue 1

    Abstract: Leishmaniasis is a group of infectious diseases caused ... ...

    Abstract Leishmaniasis is a group of infectious diseases caused by
    Language English
    Publishing date 2023-01-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2662251-8
    ISSN 2218-1989
    ISSN 2218-1989
    DOI 10.3390/metabo13010093
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  7. Article: Targeting NMDA receptor in Alzheimer's disease: identifying novel inhibitors using computational approaches.

    Siddiqui, Arif Jamal / Badraoui, Riadh / Jahan, Sadaf / Alshahrani, Mohammed Merae / Siddiqui, Maqsood Ahmed / Khan, Andleeb / Adnan, Mohd

    Frontiers in pharmacology

    2023  Volume 14, Page(s) 1208968

    Abstract: The glutamate-gated ion channels known as N-methyl-d-aspartate receptors (NMDARs) are important for both normal and pathological brain function. Subunit-selective antagonists have high therapeutic promise since many pathological conditions involve NMDAR ... ...

    Abstract The glutamate-gated ion channels known as N-methyl-d-aspartate receptors (NMDARs) are important for both normal and pathological brain function. Subunit-selective antagonists have high therapeutic promise since many pathological conditions involve NMDAR over activation, although few clinical successes have been reported. Allosteric inhibitors of GluN2B-containing receptors are among the most potential NMDAR targeting drugs. Since the discovery of ifenprodil, a variety of GluN2B-selective compounds have been discovered, each with remarkably unique structural motifs. These results expand the allosteric and pharmacolog-ical spectrum of NMDARs and provide a new structural basis for the development of next-generation GluN2B antagonists that have therapeutic potential in brain diseases. Small molecule therapeutic inhibitors targeting NMDA have recently been developed to target CNS disorders such as Alzheimer's disease. In the current study, a cheminformatics method was used to discover potential antagonists and to identify the structural requirements for Gly/NMDA antagonism. In this case we have created a useful pharmacophore model with solid statistical values. Through pharmacophore mapping, the verified model was used to filter out virtual matches from the ZINC database. Assessing receptor-ligand binding mechanisms and affinities used molecular docking. To find the best hits, the GlideScore and the interaction of molecules with important amino acids were considered essential features. We found some molecular inhibitors, namely, ZINC13729211, ZINC07430424, ZINC08614951, ZINC60927204, ZINC12447511, and ZINC18889258 with high binding affinity using computational methods. The molecules in our studies showed characteristics such as good stability, hydrogen bonding and higher binding affinities in the solvation-based assessment method than ifenprodil with acceptable ADMET profile. Moreover, these six leads have been proposed as potential new perspectives for exploring potent Gly/NMDA receptor antagonists. In addition, it can be tested in the laboratory for potential therapeutic strategies for both
    Language English
    Publishing date 2023-06-21
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2587355-6
    ISSN 1663-9812
    ISSN 1663-9812
    DOI 10.3389/fphar.2023.1208968
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  8. Article: New Megastigmane and Polyphenolic Components of Henna Leaves and Their Tumor-Specific Cytotoxicity on Human Oral Squamous Carcinoma Cell Lines.

    Orabi, Mohamed A A / Orabi, Esam A / Awadh, Ahmed Abdullah Al / Alshahrani, Mohammed Merae / Abdel-Wahab, Basel A / Sakagami, Hiroshi / Hatano, Tsutomu

    Antioxidants (Basel, Switzerland)

    2023  Volume 12, Issue 11

    Abstract: Polyphenols have a variety of phenolic hydroxyl and carbonyl functionalities that enable them to scavenge many oxidants, thereby preserving the human redox balance and preventing a number of oxidative stress-related chronic degenerative diseases. In our ... ...

    Abstract Polyphenols have a variety of phenolic hydroxyl and carbonyl functionalities that enable them to scavenge many oxidants, thereby preserving the human redox balance and preventing a number of oxidative stress-related chronic degenerative diseases. In our ongoing investigation of polyphenol-rich plants in search of novel molecules, we resumed the investigation of
    Language English
    Publishing date 2023-11-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2704216-9
    ISSN 2076-3921
    ISSN 2076-3921
    DOI 10.3390/antiox12111951
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  9. Article ; Online: Alternative Non-Drug Treatment Options of the Most Neglected Parasitic Disease Cutaneous Leishmaniasis: A Narrative Review.

    Orabi, Mohamed A A / Lahiq, Ahmed A / Awadh, Ahmed Abdullah Al / Alshahrani, Mohammed Merae / Abdel-Wahab, Basel A / Abdel-Sattar, El-Shaymaa

    Tropical medicine and infectious disease

    2023  Volume 8, Issue 5

    Abstract: With more than 12 million cases worldwide, leishmaniasis is one of the top 10 neglected tropical diseases. According to the WHO, there are approximately 2 million new cases each year in foci in around 90 countries, of which 1.5 million are cutaneous ... ...

    Abstract With more than 12 million cases worldwide, leishmaniasis is one of the top 10 neglected tropical diseases. According to the WHO, there are approximately 2 million new cases each year in foci in around 90 countries, of which 1.5 million are cutaneous leishmaniasis (CL). Cutaneous leishmaniasis (CL) is a complex cutaneous condition that is caused by a variety of
    Language English
    Publishing date 2023-05-14
    Publishing country Switzerland
    Document type Journal Article ; Review
    ISSN 2414-6366
    ISSN (online) 2414-6366
    DOI 10.3390/tropicalmed8050275
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  10. Article ; Online: Pomegranate peel extract is an effective agent against MDR bacteria.

    Alqahtani, Abdulaziz / Mohamed, Alzhraa Ali / Ahmad, Irfan / Alraey, Yasser / Asiri, Mohammed / Kopel, Jonathan / Alshahrani, Mohammed Merae

    Cellular and molecular biology (Noisy-le-Grand, France)

    2023  Volume 69, Issue 5, Page(s) 6–11

    Abstract: Multidrug-resistant (MDR) bacteria are one of the major public health threats facing humanity. Infections with MDR strains are difficult or impossible to treat with standard antibiotics leading to severe illnesses and even deaths. The spread of MDR ... ...

    Abstract Multidrug-resistant (MDR) bacteria are one of the major public health threats facing humanity. Infections with MDR strains are difficult or impossible to treat with standard antibiotics leading to severe illnesses and even deaths. The spread of MDR bacteria has necessitated the search for alternative approaches that tackle MDR pathogens. Natural plants can be utilized as alternative therapeutic agents against the rise of MDR bacteria. In this study, we aimed to assess the antimicrobial activity of pomegranate peel extracts (PPE) against MDR clinical isolates. A total of 9 clinical isolates (8 MDR and 1 non-MDR clinical isolates) were collected and examined for their susceptibility to PPE. Using the zone of inhibition assay, 4 isolates (S. aureus, three MRSA isolates, Vancomycin-resistant Enterococci (VRE), and Acinetobacter baumannii) were sensitive to PPE. In Broth assay, 4 mg/ml PPE significantly reduced the growth (S. aureus, three MRSA isolates, Vancomycin-resistant Enterococci (VRE), and Acinetobacter baumannii), while 40 mg/ml PPE either significantly reduced or completely inhibited the growth of the isolates. The minimum bactericidal concentration (MBC) of PPE against S. aureus and MRSA-88 was 10 mg/ml. This study showed the potential of PPE as an alternative compound for treating infections caused by PPE-sensitive MDR bacteria.
    MeSH term(s) Pomegranate ; Staphylococcus aureus ; Anti-Bacterial Agents/pharmacology ; Drug Resistance, Multiple, Bacterial ; Microbial Sensitivity Tests
    Chemical Substances Anti-Bacterial Agents
    Language English
    Publishing date 2023-05-31
    Publishing country France
    Document type Journal Article
    ZDB-ID 1161779-2
    ISSN 1165-158X ; 0145-5680
    ISSN (online) 1165-158X
    ISSN 0145-5680
    DOI 10.14715/cmb/2023.69.5.2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 3812: Show issues Location:
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