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  1. Article: Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis.

    Alrasheid, Ayat Ahmed / Babiker, Mazin Yousif / Awad, Talal Ahmed

    In silico pharmacology

    2021  Volume 9, Issue 1, Page(s) 10

    Abstract: SARS-CoV-2 is a new strain of coronavirus that appeared in China in December 2019, in recent years, great progress has been made in developing new antiviral drugs, and natural products, are important sources of potential and new antiviral drugs. The ... ...

    Abstract SARS-CoV-2 is a new strain of coronavirus that appeared in China in December 2019, in recent years, great progress has been made in developing new antiviral drugs, and natural products, are important sources of potential and new antiviral drugs. The present study aimed to assess some biologically active compounds present in medicinal plants as potential COVID-19 inhibitors, using molecular docking methods. The Docking study was performed by Molecular Operating Environment software (MOE). About 20 Compounds were screened in this study; these compounds were selected based on classification of their chemical origin and their antiviral activity from literature. These compounds might be used to inhibit COVID-19 infection. The results demonstrate the effectiveness of this screening strategy, which can lead to rapid drug discovery in response to new infectious diseases. The results showed that many compounds isolated from medicinal plants such as; Gallic acid (- 17.45), Quercetin (- 15.81), Naringin (- 14.50), Capsaicin (- 13.90), and Psychotrine (- 13.5) are important sources for novel antiviral drugs targeting COVID-19.
    Language English
    Publishing date 2021-01-06
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2702993-1
    ISSN 2193-9616
    ISSN 2193-9616
    DOI 10.1007/s40203-020-00073-8
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Evaluation of chalcones as new glycogen phosphorylase inhibitors - an

    Awad, Talal Ahmed / Alfatih, Fatima / Shafiq, Muhammad / Abdalla, Mohnad / Al-Shouli, Samia T / Bashir, Amani / Awadalla, Maaweya E / Alhazmi, Hassan A / Albratty, Mohammed / Makeen, Hafiz A / Khalid, Asaad / Ul-Haq, Zaheer

    Natural product research

    2024  , Page(s) 1–8

    Abstract: Diabetes mellitus (DM) remains one of the pivotal diseases that have drawn the attention of researchers recently and during the last few decades. Due to its devastating symptoms, attempts to develop new drugs with mild side effects have resulted in a ... ...

    Abstract Diabetes mellitus (DM) remains one of the pivotal diseases that have drawn the attention of researchers recently and during the last few decades. Due to its devastating symptoms, attempts to develop new drugs with mild side effects have resulted in a number of drugs that are functioning through various mechanisms. Among these, Glycogen phosphorylase (GP) inhibitors emerged as a new strategy for combating DM. GP is an enzyme that regulates blood glucose levels; it catalyses the breakdown of glycogen to glucose-1-phosphate in the liver and tissues with high and fluctuating energy demands. In the present research, we evaluate the possibility of type 2 diabetes therapy with the help of chalcones which are known to have antidiabetic activities. For this purpose, 29 chalcones were modelled, synthesised and investigated for their inhibitory activity against GP using
    Language English
    Publishing date 2024-03-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2024.2324110
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Chalcone Scaffolds Exhibiting Acetylcholinesterase Enzyme Inhibition: Mechanistic and Computational Investigations.

    Malik, Yossra A / Awad, Talal Ahmed / Abdalla, Mohnad / Yagi, Sakina / Alhazmi, Hassan A / Ahsan, Waquar / Albratty, Mohammed / Najmi, Asim / Muhammad, Shabbir / Khalid, Asaad

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 10

    Abstract: This study was aimed to perform the mechanistic investigations of chalcone scaffold as inhibitors of acetylcholinesterase (AChE) enzyme using molecular docking and molecular dynamics simulation tools. Basic chalcones ( ...

    Abstract This study was aimed to perform the mechanistic investigations of chalcone scaffold as inhibitors of acetylcholinesterase (AChE) enzyme using molecular docking and molecular dynamics simulation tools. Basic chalcones (
    MeSH term(s) Acetylcholinesterase/metabolism ; Chalcone ; Chalcones/chemistry ; Cholinesterase Inhibitors/chemistry ; Ligands ; Molecular Docking Simulation
    Chemical Substances Chalcones ; Cholinesterase Inhibitors ; Ligands ; Chalcone (5S5A2Q39HX) ; Acetylcholinesterase (EC 3.1.1.7)
    Language English
    Publishing date 2022-05-16
    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/molecules27103181
    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: Valproic acid as a potential inhibitor of Plasmodium falciparum histone deacetylase 1 (PfHDAC1): an in silico approach.

    Elbadawi, Mohamed A Abdallah / Awadalla, Mohamed Khalid Alhaj / Hamid, Muzamil Mahdi Abdel / Mohamed, Magdi Awadalla / Awad, Talal Ahmed

    International journal of molecular sciences

    2015  Volume 16, Issue 2, Page(s) 3915–3931

    Abstract: A new Plasmodium falciparum histone deacetylase1 (PfHDAC1) homology model was built based on the highest sequence identity available template human histone deacetylase 2 structure. The generated model was carefully evaluated for stereochemical accuracy, ... ...

    Abstract A new Plasmodium falciparum histone deacetylase1 (PfHDAC1) homology model was built based on the highest sequence identity available template human histone deacetylase 2 structure. The generated model was carefully evaluated for stereochemical accuracy, folding correctness and overall structure quality. All evaluations were acceptable and consistent. Docking a group of hydroxamic acid histone deacetylase inhibitors and valproic acid has shown binding poses that agree well with inhibitor-bound histone deacetylase-solved structural interactions. Docking affinity dG scores were in agreement with available experimental binding affinities. Further, enzyme-ligand complex stability and reliability were investigated by running 5-nanosecond molecular dynamics simulations. Thorough analysis of the simulation trajectories has shown that enzyme-ligand complexes were stable during the simulation period. Interestingly, the calculated theoretical binding energies of the docked hydroxamic acid inhibitors have shown that the model can discriminate between strong and weaker inhibitors and agrees well with the experimental affinities reported in the literature. The model and the docking methodology can be used in screening virtual libraries for PfHDAC1 inhibitors, since the docking scores have ranked ligands in accordance with experimental binding affinities. Valproic acid calculated theoretical binding energy suggests that it may inhibit PfHDAC1.
    MeSH term(s) Antimalarials/chemistry ; Antimalarials/pharmacology ; Catalytic Domain ; Histone Deacetylase 1/antagonists & inhibitors ; Histone Deacetylase 1/chemistry ; Histone Deacetylase Inhibitors/chemistry ; Histone Deacetylase Inhibitors/pharmacology ; Humans ; Models, Molecular ; Molecular Docking Simulation ; Plasmodium falciparum/chemistry ; Plasmodium falciparum/drug effects ; Plasmodium falciparum/enzymology ; Protozoan Proteins/antagonists & inhibitors ; Protozoan Proteins/chemistry ; Structural Homology, Protein ; Valproic Acid/chemistry ; Valproic Acid/pharmacology
    Chemical Substances Antimalarials ; Histone Deacetylase Inhibitors ; Protozoan Proteins ; Valproic Acid (614OI1Z5WI) ; Histone Deacetylase 1 (EC 3.5.1.98)
    Language English
    Publishing date 2015-02-11
    Publishing country Switzerland
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms16023915
    Database MEDical Literature Analysis and Retrieval System OnLINE

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