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  1. Article ; Online: Highlights in TMPRSS2 inhibition mechanism with guanidine derivatives approved drugs for COVID-19 treatment.

    Tachoua, Wafa / Kabrine, Mohamed / Mushtaq, Mamona / Selmi, Ahmed / Ul-Haq, Zaheer

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 22, Page(s) 12908–12922

    Abstract: Transmembrane protease serine 2 (TMPRSS2) has been identified as a critical key for the entry of coronaviruses into human cells by cleaving and activating the spike protein of SARS-CoV-2. To block the TMPRSS2 function, 18 approved drugs, containing the ... ...

    Abstract Transmembrane protease serine 2 (TMPRSS2) has been identified as a critical key for the entry of coronaviruses into human cells by cleaving and activating the spike protein of SARS-CoV-2. To block the TMPRSS2 function, 18 approved drugs, containing the guanidine group were tested against TMPRSS2's ectodomain (7MEQ). Among these drugs, Famotidine, Argatroban, Guanadrel and Guanethidine strongly binds with TMPRSS2 S1 pocket with estimated Fullfitness energies of -1847.12, -1630.87, -1605.81 and -1600.52 kcal/mol, respectively. A significant number of non-covalent interactions such as hydrogen bonding, hydrophobic and electrostatic interactions were detected in protein-ligand complexes. In addition, the ADMET analysis revealed a perfect concurrence with the aptitude of these drugs to be developed as an anti-SARS-CoV-2 therapeutics. Further, MD simulation and binding free energy calculations were performed to evaluate the dynamic behavior and stability of protein-ligand complexes. The results obtained herein highlight the enhanced stability and good binding affinities of the Argatroban and Famotidine towards the target protein, hence might act as new scaffolds for TMPRSS2 inhibition.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Humans ; COVID-19 ; COVID-19 Drug Treatment ; Famotidine ; Ligands ; SARS-CoV-2 ; Antihypertensive Agents ; Guanidines/pharmacology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/pharmacology ; Serine Endopeptidases
    Chemical Substances argatroban (IY90U61Z3S) ; Famotidine (5QZO15J2Z8) ; Ligands ; Antihypertensive Agents ; Guanidines ; Protease Inhibitors ; TMPRSS2 protein, human (EC 3.4.21.-) ; Serine Endopeptidases (EC 3.4.21.-)
    Language English
    Publishing date 2023-01-29
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2169762
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    Zs.A 2093: Show issues Location:
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  2. Book ; Online: An in-silico evaluation of COVID-19 main protease with clinically approved drugs

    TACHOUA Wafa / KABRINE Mohamed / Mamona Mushtaq / Zaheer Ul-Haq

    2020  

    Abstract: A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are ... ...

    Abstract A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease M pro with eight approved drugs belonging to four pharmacological classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease. When docked against M pro crystal structure, these two compounds revealed a minimum binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the binding substrate pocket, respectively. Further, to study the interaction mechanism and conformational dynamics of protein-ligand complexes, Molecular dynamic simulation and MM/PBSA binding free calculations were performed. Our results showed that both Lymecycline and Mizolastine bind in the active site. And exhibited good binding affinities towards target protein. Moreover, the ADMET analysis also indicated drug-likeness properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like protease (3CL pro ) of SARS-CoV-2.
    Keywords Biochemistry ; Bioinformatics and Computational Biology ; Coronavirus ; COVID-19 Main protease ; SwissDock Web server ; Molecular docking analysis ; approved drugs ; molecular dynamics ; ADMET ; covid19
    Subject code 540
    Publishing date 2020-05-19T13:56:51Z
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: An in-silico evaluation of COVID-19 main protease with clinically approved drugs.

    Tachoua, Wafa / Kabrine, Mohamed / Mushtaq, Mamona / Ul-Haq, Zaheer

    Journal of molecular graphics & modelling

    2020  Volume 101, Page(s) 107758

    Abstract: A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are ... ...

    Abstract A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease M
    MeSH term(s) Animals ; Anti-Bacterial Agents/chemistry ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacokinetics ; Antiviral Agents/pharmacology ; Binding Sites ; Computer Simulation ; Coronavirus 3C Proteases ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism ; Databases, Pharmaceutical ; Drug Approval ; Drug Repositioning ; Histamine Antagonists/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacokinetics ; Protease Inhibitors/pharmacology ; Viral Nonstructural Proteins/antagonists & inhibitors ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
    Chemical Substances Anti-Bacterial Agents ; Antiviral Agents ; Histamine Antagonists ; Protease Inhibitors ; Viral Nonstructural Proteins ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Keywords covid19
    Language English
    Publishing date 2020-09-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1396450-1
    ISSN 1873-4243 ; 1093-3263
    ISSN (online) 1873-4243
    ISSN 1093-3263
    DOI 10.1016/j.jmgm.2020.107758
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 3491: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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  4. Article: An in-silico evaluation of COVID-19 main protease with clinically approved drugs

    Tachoua, Wafa / Kabrine, Mohamed / Mushtaq, Mamona / Ul-Haq, Zaheer

    J Mol Graph Model

    Abstract: A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are ... ...

    Abstract A novel strain of coronavirus, namely, SARS-CoV-2 identified in Wuhan city of China in December 2019, continues to spread at a rapid rate worldwide. There are no specific therapies available and investigations regarding the treatment of this disease are still lacking. In order to identify a novel potent inhibitor, we performed blind docking studies on the main virus protease Mpro with eight approved drugs belonging to four pharmacological classes such as: anti-malarial, anti-bacterial, anti-infective and anti-histamine. Among the eight studied compounds, Lymecycline and Mizolastine appear as potential inhibitors of this protease. When docked against Mpro crystal structure, these two compounds revealed a minimum binding energy of -8.87 and -8.71 kcal/mol with 168 and 256 binding modes detected in the binding substrate pocket, respectively. Further, to study the interaction mechanism and conformational dynamics of protein-ligand complexes, Molecular dynamic simulation and MM/PBSA binding free calculations were performed. Our results showed that both Lymecycline and Mizolastine bind in the active site. And exhibited good binding affinities towards target protein. Moreover, the ADMET analysis also indicated drug-likeness properties. Thus it is suggested that the identified compounds can inhibit Chymotrypsin-like protease (3CLpro) of SARS-CoV-2.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #779289
    Database COVID19

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  5. Article ; Online: An in-silico evaluation of COVID-19 main protease with clinically approved drugs

    Tachoua, Wafa / Kabrine, Mohamed / Mushtaq, Mamona / Ul-Haq, Zaheer

    Journal of Molecular Graphics and Modelling

    2020  Volume 101, Page(s) 107758

    Keywords Physical and Theoretical Chemistry ; Spectroscopy ; Materials Chemistry ; Computer Graphics and Computer-Aided Design ; covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ZDB-ID 1396450-1
    ISSN 1873-4243 ; 1093-3263
    ISSN (online) 1873-4243
    ISSN 1093-3263
    DOI 10.1016/j.jmgm.2020.107758
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 3491: 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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