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  1. Article ; Online: Unveiling the Anti-Cholera and Active Diabetic Renoprotective Compounds of Maqian Essential Oil: A Computational and Molecular Dynamics Study.

    Dahab, Mahmoud / Zhang, Ping / Al-Mijalli, Samiah Hamad / Abdallah, Emad M

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 24

    Abstract: Cholera is an exceptionally aggressive infectious disease characterized by the potential to induce acute, copious, watery diarrhea of considerable severity and renal inflammation. Diabetic nephropathy is a serious complication of diabetes mellitus that ... ...

    Abstract Cholera is an exceptionally aggressive infectious disease characterized by the potential to induce acute, copious, watery diarrhea of considerable severity and renal inflammation. Diabetic nephropathy is a serious complication of diabetes mellitus that can lead to kidney failure through inflammation; thus, anti-inflammatory agents are promising therapies for diabetic nephropathy. Previous studies have shown that the essential oil of
    MeSH term(s) Mice ; Animals ; Diabetic Nephropathies/metabolism ; Oils, Volatile/pharmacology ; Oils, Volatile/therapeutic use ; Cholera Toxin/chemistry ; Cholera Toxin/metabolism ; Cholera Toxin/therapeutic use ; Diabetes Mellitus, Experimental/drug therapy ; Cholera/complications ; Cholera/drug therapy ; Molecular Dynamics Simulation ; NF-E2-Related Factor 2/metabolism ; Inflammation/drug therapy ; Anti-Inflammatory Agents/pharmacology
    Chemical Substances alpha-terpineol (21334LVV8W) ; Oils, Volatile ; Cholera Toxin (9012-63-9) ; NF-E2-Related Factor 2 ; Anti-Inflammatory Agents
    Language English
    Publishing date 2023-12-05
    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/molecules28247954
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.MO 81: Show issues

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  2. Article: Back to Nature: Medicinal Plants as Promising Sources for Antibacterial Drugs in the Post-Antibiotic Era.

    Abdallah, Emad M / Alhatlani, Bader Y / de Paula Menezes, Ralciane / Martins, Carlos Henrique Gomes

    Plants (Basel, Switzerland)

    2023  Volume 12, Issue 17

    Abstract: Undoubtedly, the advent of antibiotics in the 19th century had a substantial impact, increasing human life expectancy. However, a multitude of scientific investigations now indicate that we are currently experiencing a phase known as the post-antibiotic ... ...

    Abstract Undoubtedly, the advent of antibiotics in the 19th century had a substantial impact, increasing human life expectancy. However, a multitude of scientific investigations now indicate that we are currently experiencing a phase known as the post-antibiotic era. There is a genuine concern that we might regress to a time before antibiotics and confront widespread outbreaks of severe epidemic diseases, particularly those caused by bacterial infections. These investigations have demonstrated that epidemics thrive under environmental stressors such as climate change, the depletion of natural resources, and detrimental human activities such as wars, conflicts, antibiotic overuse, and pollution. Moreover, bacteria possess a remarkable ability to adapt and mutate. Unfortunately, the current development of antibiotics is insufficient, and the future appears grim unless we abandon our current approach of generating synthetic antibiotics that rapidly lose their effectiveness against multidrug-resistant bacteria. Despite their vital role in modern medicine, medicinal plants have served as the primary source of curative drugs since ancient times. Numerous scientific reports published over the past three decades suggest that medicinal plants could serve as a promising alternative to ineffective antibiotics in combating infectious diseases. Over the past few years, phenolic compounds, alkaloids, saponins, and terpenoids have exhibited noteworthy antibacterial potential, primarily through membrane-disruption mechanisms, protein binding, interference with intermediary metabolism, anti-quorum sensing, and anti-biofilm activity. However, to optimize their utilization as effective antibacterial drugs, further advancements in omics technologies and network pharmacology will be required in order to identify optimal combinations among these compounds or in conjunction with antibiotics.
    Language English
    Publishing date 2023-08-28
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2704341-1
    ISSN 2223-7747
    ISSN 2223-7747
    DOI 10.3390/plants12173077
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Pharmacoinformatics and Breed-Based De Novo Hybridization Studies to Develop New Neuraminidase Inhibitors as Potential Anti-Influenza Agents.

    Lotfi, Bourougaa / Mebarka, Ouassaf / Alhatlani, Bader Y / Abdallah, Emad M / Kawsar, Sarkar M A

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 18

    Abstract: Influenza represents a profoundly transmissible viral ailment primarily afflicting the respiratory system. Neuraminidase inhibitors constitute a class of antiviral therapeutics employed in the management of influenza. These inhibitors impede the ... ...

    Abstract Influenza represents a profoundly transmissible viral ailment primarily afflicting the respiratory system. Neuraminidase inhibitors constitute a class of antiviral therapeutics employed in the management of influenza. These inhibitors impede the liberation of the viral neuraminidase protein, thereby impeding viral dissemination from the infected cell to host cells. As such, neuraminidase has emerged as a pivotal target for mitigating influenza and its associated complications. Here, we apply a de novo hybridization approach based on a breed-centric methodology to elucidate novel neuraminidase inhibitors. The breed technique amalgamates established ligand frameworks with the shared target, neuraminidase, resulting in innovative inhibitor constructs. Molecular docking analysis revealed that the seven synthesized breed molecules (designated Breeds 1-7) formed more robust complexes with the neuraminidase receptor than conventional clinical neuraminidase inhibitors such as zanamivir, oseltamivir, and peramivir. Pharmacokinetic evaluations of the seven breed molecules (Breeds 1-7) demonstrated favorable bioavailability and optimal permeability, all falling within the specified parameters for human application. Molecular dynamics simulations spanning 100 nanoseconds corroborated the stability of these breed molecules within the active site of neuraminidase, shedding light on their structural dynamics. Binding energy assessments, which were conducted through MM-PBSA analysis, substantiated the enduring complexes formed by the seven types of molecules and the neuraminidase receptor. Last, the investigation employed a reaction-based enumeration technique to ascertain the synthetic pathways for the synthesis of the seven breed molecules.
    MeSH term(s) Humans ; Neuraminidase/genetics ; Influenza, Human/drug therapy ; Influenza, Human/genetics ; Molecular Docking Simulation ; Hybridization, Genetic ; Antiviral Agents/pharmacology ; Enzyme Inhibitors/pharmacology ; Central Nervous System Depressants
    Chemical Substances Neuraminidase (EC 3.2.1.18) ; Antiviral Agents ; Enzyme Inhibitors ; Central Nervous System Depressants
    Language English
    Publishing date 2023-09-18
    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/molecules28186678
    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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  4. Article ; Online: Exploring Cinnamoyl-Substituted Mannopyranosides: Synthesis, Evaluation of Antimicrobial Properties, and Molecular Docking Studies Targeting H5N1 Influenza A Virus.

    Akter, Sabina / Alhatlani, Bader Y / Abdallah, Emad M / Saha, Supriyo / Ferdous, Jannatul / Hossain, Md Emdad / Ali, Ferdausi / Kawsar, Sarkar M A

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 24

    Abstract: The pursuit of innovative combinations for the development of novel antimicrobial and antiviral medications has garnered worldwide interest among scientists in recent times. Monosaccharides and their glycosides, such as methyl α-d-mannopyranoside ... ...

    Abstract The pursuit of innovative combinations for the development of novel antimicrobial and antiviral medications has garnered worldwide interest among scientists in recent times. Monosaccharides and their glycosides, such as methyl α-d-mannopyranoside derivatives, play a significant role in the potential treatment of viral respiratory pathologies. This study was undertaken to investigate and assess the synthesis and spectral characterization of methyl α-d-mannopyranoside derivatives
    MeSH term(s) Molecular Docking Simulation ; Mannose ; Influenza A Virus, H5N1 Subtype ; Anti-Infective Agents/chemistry ; Anti-Bacterial Agents/chemistry ; Antifungal Agents/chemistry ; Molecular Structure ; Structure-Activity Relationship
    Chemical Substances Mannose (PHA4727WTP) ; Anti-Infective Agents ; Anti-Bacterial Agents ; Antifungal Agents
    Language English
    Publishing date 2023-12-07
    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/molecules28248001
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. 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
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Marine-Derived Compounds as Potential Inhibitors of Hsp90 for Anticancer and Antimicrobial Drug Development: A Comprehensive In Silico Study.

    Ouassaf, Mebarka / Bourougaa, Lotfi / Al-Mijalli, Samiah Hamad / Abdallah, Emad M / Bhat, Ajmal R / A Kawsar, Sarkar M

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 24

    Abstract: Marine compounds constitute a diverse and invaluable resource for the discovery of bioactive substances with promising applications in the pharmaceutical development of anti-inflammatory and antibacterial agents. In this study, a comprehensive ... ...

    Abstract Marine compounds constitute a diverse and invaluable resource for the discovery of bioactive substances with promising applications in the pharmaceutical development of anti-inflammatory and antibacterial agents. In this study, a comprehensive methodology was employed, encompassing pharmacophore modeling, virtual screening, in silico ADMET assessment (encompassing aspects of absorption, distribution, metabolism, excretion, and toxicity), and molecular dynamics simulations. These methods were applied to identify new inhibitors targeting the Hsp90 protein (heat shock protein 90), commencing with a diverse assembly of compounds sourced from marine origins. During the virtual screening phase, an extensive exploration was conducted on a dataset comprising 31,488 compounds sourced from the CMNPD database, characterized by a wide array of molecular structures. The principal objective was the development of structure-based pharmacophore models, a valuable approach when the pool of known ligands is limited. The pharmacophore model DDRRR was successfully constructed within the active sites of the Hsp90 crystal structure. Subsequent docking studies led to the identification of six compounds (CMNPD
    MeSH term(s) Molecular Docking Simulation ; Molecular Structure ; Molecular Dynamics Simulation ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Anti-Infective Agents/pharmacology ; Ligands
    Chemical Substances Antineoplastic Agents ; Anti-Infective Agents ; Ligands
    Language English
    Publishing date 2023-12-13
    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/molecules28248074
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Phytochemical Discrimination, Biological Activity and Molecular Docking of Water-Soluble Inhibitors from

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

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 15

    Abstract: Siddha medicine is one of the oldest medical systems in the world and is believed to have originated more than 10,000 years ago and is prevalent across ancient Tamil land. It is undeniable that inhibitor preferences rise with increasing solubility in ... ...

    Abstract Siddha medicine is one of the oldest medical systems in the world and is believed to have originated more than 10,000 years ago and is prevalent across ancient Tamil land. It is undeniable that inhibitor preferences rise with increasing solubility in water due to the considerations pertaining to the bioavailability and the ease of which unabsorbed residues can be disposed of. In this study, we showed the phytochemical discrimination of
    MeSH term(s) COVID-19/drug therapy ; Carbohydrates ; Carboxylic Acids ; Fatty Acids ; Humans ; India ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptide Hydrolases/metabolism ; Phytochemicals/pharmacology ; Protease Inhibitors/chemistry ; SARS-CoV-2 ; Saussurea/chemistry ; Terpenes ; Water
    Chemical Substances Carbohydrates ; Carboxylic Acids ; Fatty Acids ; Phytochemicals ; Protease Inhibitors ; Terpenes ; Water (059QF0KO0R) ; Peptide Hydrolases (EC 3.4.-)
    Language English
    Publishing date 2022-08-01
    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/molecules27154908
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Green Synthesis of Silver Nanoparticles Incorporated Aromatherapies Utilized for Their Antioxidant and Antimicrobial Activities against Some Clinical Bacterial Isolates.

    Abdellatif, Ahmed A H / Alhathloul, Sultan S / Aljohani, Abdullah S M / Maswadeh, Hamzah / Abdallah, Emad M / Hamid Musa, Khalid / El Hamd, Mohamed A

    Bioinorganic chemistry and applications

    2022  Volume 2022, Page(s) 2432758

    Abstract: There is a need to synthesize eco-friendly nanoparticles with more effective and potent antibacterial activities. A green and cost-effective method for the synthesis of silver nanoparticles (AgNPs) ... ...

    Abstract There is a need to synthesize eco-friendly nanoparticles with more effective and potent antibacterial activities. A green and cost-effective method for the synthesis of silver nanoparticles (AgNPs) using
    Language English
    Publishing date 2022-04-11
    Publishing country Egypt
    Document type Journal Article
    ZDB-ID 2213020-2
    ISSN 1687-479X ; 1565-3633
    ISSN (online) 1687-479X
    ISSN 1565-3633
    DOI 10.1155/2022/2432758
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Antioxidant, Antidiabetic, and Antibacterial Potentials and Chemical Composition of

    Al-Mijalli, Samiah Hamad / Assaggaf, Hamza / Qasem, Ahmed / El-Shemi, Adel G / Abdallah, Emad M / Mrabti, Hanae Naceiri / Bouyahya, Abdelhakim

    Advances in pharmacological and pharmaceutical sciences

    2022  Volume 2022, Page(s) 2844880

    Abstract: This work evaluated in vitro antioxidant, antidiabetic, and antibacterial properties ... ...

    Abstract This work evaluated in vitro antioxidant, antidiabetic, and antibacterial properties of
    Language English
    Publishing date 2022-06-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 3026687-7
    ISSN 2633-4690 ; 2633-4682 ; 2633-4690
    ISSN (online) 2633-4690 ; 2633-4682
    ISSN 2633-4690
    DOI 10.1155/2022/2844880
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article: Unveiling Chemical, Antioxidant and Antibacterial Properties of

    Sulieman, Abdel Moneim E / Alanaizy, Eida / Alanaizy, Naimah A / Abdallah, Emad M / Idriss, Hajo / Salih, Zakaria A / Ibrahim, Nasir A / Ali, Nahid Abdelraheem / Ibrahim, Salwa E / Abd El Hakeem, Bothaina S

    Plants (Basel, Switzerland)

    2023  Volume 12, Issue 6

    Abstract: The Aja and Salma mountains in the Hail region are home to a variety of indigenous wild plants, some of which are used in Bedouin folk medicine to treat various ailments. The purpose of the current study was to unveil the chemical, antioxidant and ... ...

    Abstract The Aja and Salma mountains in the Hail region are home to a variety of indigenous wild plants, some of which are used in Bedouin folk medicine to treat various ailments. The purpose of the current study was to unveil the chemical, antioxidant and antibacterial properties of
    Language English
    Publishing date 2023-03-17
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2704341-1
    ISSN 2223-7747
    ISSN 2223-7747
    DOI 10.3390/plants12061354
    Database MEDical Literature Analysis and Retrieval System OnLINE

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