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  1. Article ; Online: Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations.

    Kousar, Kafila / Majeed, Arshia / Yasmin, Farkhanda / Hussain, Waqar / Rasool, Nouman

    BioMed research international

    2020  Volume 2020, Page(s) 6237160

    Abstract: Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS). After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims ... ...

    Abstract Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS). After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims pursuing remedial care. Nowadays, beta coronaviruses, members of
    MeSH term(s) Adenosine Monophosphate/analogs & derivatives ; Adenosine Monophosphate/chemistry ; Adenosine Monophosphate/pharmacology ; Alanine/analogs & derivatives ; Alanine/chemistry ; Alanine/pharmacology ; Antimetabolites/chemistry ; Antimetabolites/pharmacology ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/drug therapy ; COVID-19/epidemiology ; COVID-19/virology ; China/epidemiology ; Dioxolanes/chemistry ; Dioxolanes/pharmacology ; Fluoroquinolones/chemistry ; Fluoroquinolones/pharmacology ; Humans ; Methyltransferases/drug effects ; Molecular Docking Simulation ; Nelfinavir/chemistry ; Nelfinavir/pharmacology ; Phytochemicals/chemistry ; Phytochemicals/pharmacology ; Piperazines/chemistry ; Piperazines/pharmacology ; Protein Conformation ; RNA Helicases/drug effects ; SARS-CoV-2/chemistry ; SARS-CoV-2/drug effects ; SARS-CoV-2/isolation & purification ; SARS-CoV-2/metabolism ; Topoisomerase II Inhibitors/chemistry ; Topoisomerase II Inhibitors/pharmacology ; Viral Nonstructural Proteins/chemistry ; Viral Nonstructural Proteins/metabolism
    Chemical Substances Antimetabolites ; Antiviral Agents ; Dioxolanes ; Fluoroquinolones ; NSP16 protein, SARS-CoV-2 ; Phytochemicals ; Piperazines ; Topoisomerase II Inhibitors ; Viral Nonstructural Proteins ; remdesivir (3QKI37EEHE) ; Adenosine Monophosphate (415SHH325A) ; Methyltransferases (EC 2.1.1.-) ; Nsp13 protein, SARS-CoV (EC 2.1.1.-) ; RNA Helicases (EC 3.6.4.13) ; Nelfinavir (HO3OGH5D7I) ; prulifloxacin (J42298IESW) ; Alanine (OF5P57N2ZX)
    Keywords covid19
    Language English
    Publishing date 2020-10-13
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2698540-8
    ISSN 2314-6141 ; 2314-6133
    ISSN (online) 2314-6141
    ISSN 2314-6133
    DOI 10.1155/2020/6237160
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2

    Kafila Kousar / Arshia Majeed / Farkhanda Yasmin / Waqar Hussain / Nouman Rasool

    BioMed Research International, Vol

    Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations

    2020  Volume 2020

    Abstract: Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS). After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims ... ...

    Abstract Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS). After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims pursuing remedial care. Nowadays, beta coronaviruses, members of Coronaviridae, family order Nidovirales, have become subjects of great importance due to their latest pandemic originating from Wuhan, China. The virus named as human-SARS-like coronavirus-2 contains four structural as well as sixteen nonstructural proteins encoded by single-stranded ribonucleic acid of positive polarity. As there is no vaccine available to treat the infection caused by these viruses, there is a dire need for taking necessary steps against this virus. Herein, we have targeted two nonstructural proteins of SARS-CoV-2, namely, methyltransferase (nsp16) and helicase (nsp13), respectively, due to their substantial activity in viral pathogenesis. A total of 2035 compounds were analyzed for their pharmacokinetics and pharmacological properties. The screened 108 compounds were docked against both targeted proteins and were compared with previously reported known compounds. Compounds with high binding affinity were analyzed for their reactivity through DFT analysis, and binding was analyzed using molecular dynamics simulations. Through the analyses performed in this study, it is concluded that EryvarinM, Silydianin, Osajin, and Raddeanine can be considered potential inhibitors for MTase, while TomentodiplaconeB, Osajin, Sesquiterpene Glycoside, Rhamnetin, and Silydianin for helicase after these compounds are validated thoroughly using in vitro and in vivo protocols.
    Keywords Medicine ; R
    Subject code 540
    Language English
    Publishing date 2020-01-01T00:00:00Z
    Publisher Hindawi Limited
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article: Phytochemicals from Selective Plants Have Promising Potential against SARS-CoV-2: Investigation and Corroboration through Molecular Docking, MD Simulations, and Quantum Computations

    Kousar, Kafila / Majeed, Arshia / Yasmin, Farkhanda / Hussain, Waqar / Rasool, Nouman

    BioMed Research International

    Abstract: Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS) After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims ... ...

    Abstract Coronaviruses have been reported previously due to their association with the severe acute respiratory syndrome (SARS) After SARS, these viruses were known to be causing Middle East respiratory syndrome (MERS) and caused 35% evanescence amid victims pursuing remedial care Nowadays, beta coronaviruses, members of Coronaviridae, family order Nidovirales, have become subjects of great importance due to their latest pandemic originating from Wuhan, China The virus named as human-SARS-like coronavirus-2 contains four structural as well as sixteen nonstructural proteins encoded by single-stranded ribonucleic acid of positive polarity As there is no vaccine available to treat the infection caused by these viruses, there is a dire need for taking necessary steps against this virus Herein, we have targeted two nonstructural proteins of SARS-CoV-2, namely, methyltransferase (nsp16) and helicase (nsp13), respectively, due to their substantial activity in viral pathogenesis A total of 2035 compounds were analyzed for their pharmacokinetics and pharmacological properties The screened 108 compounds were docked against both targeted proteins and were compared with previously reported known compounds Compounds with high binding affinity were analyzed for their reactivity through DFT analysis, and binding was analyzed using molecular dynamics simulations Through the analyses performed in this study, it is concluded that EryvarinM, Silydianin, Osajin, and Raddeanine can be considered potential inhibitors for MTase, while TomentodiplaconeB, Osajin, Sesquiterpene Glycoside, Rhamnetin, and Silydianin for helicase after these compounds are validated thoroughly using in vitro and in vivo protocols [ABSTRACT FROM AUTHOR] Copyright of BioMed Research International is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all Abstracts )
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #868383
    Database COVID19

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  4. Article ; Online: Preliminary Structural Data Revealed That the SARS-CoV-2 B.1.617 Variant's RBD Binds to ACE2 Receptor Stronger Than the Wild Type to Enhance the Infectivity.

    Khan, Abbas / Wei, Dong-Qing / Kousar, Kafila / Abubaker, Jehad / Ahmad, Sajjad / Ali, Javaid / Al-Mulla, Fahd / Ali, Syed Shujait / Nizam-Uddin, N / Mohammad Sayaf, Abrar / Mohammad, Anwar

    Chembiochem : a European journal of chemical biology

    2021  Volume 22, Issue 16, Page(s) 2641–2649

    Abstract: The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding ... ...

    Abstract The evolution of new SARS-CoV-2 variants around the globe has made the COVID-19 pandemic more worrisome, further pressuring the health care system and immunity. Novel variations that are unique to the receptor-binding motif (RBM) of the receptor-binding domain (RBD) spike glycoprotein, i. e. L452R-E484Q, may play a different role in the B.1.617 (also known as G/452R.V3) variant's pathogenicity and better survival compared to the wild type. Therefore, a thorough analysis is needed to understand the impact of these mutations on binding with host receptor (RBD) and to guide new therapeutics development. In this study, we used structural and biomolecular simulation techniques to explore the impact of specific mutations (L452R-E484Q) in the B.1.617 variant on the binding of RBD to the host receptor ACE2. Our analysis revealed that the B.1.617 variant possesses different dynamic behaviours by altering dynamic-stability, residual flexibility and structural compactness. Moreover, the new variant had altered the bonding network and structural-dynamics properties significantly. MM/GBSA technique was used, which further established the binding differences between the wild type and B.1.617 variant. In conclusion, this study provides a strong impetus to develop novel drugs against the new SARS-CoV-2 variants.
    MeSH term(s) Angiotensin-Converting Enzyme 2/metabolism ; Humans ; Molecular Docking Simulation ; Protein Binding ; Protein Domains ; SARS-CoV-2/metabolism ; SARS-CoV-2/pathogenicity ; Spike Glycoprotein, Coronavirus/chemistry ; Spike Glycoprotein, Coronavirus/metabolism ; Virulence
    Chemical Substances Spike Glycoprotein, Coronavirus ; spike protein, SARS-CoV-2 ; Angiotensin-Converting Enzyme 2 (EC 3.4.17.23)
    Language English
    Publishing date 2021-07-05
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2020469-3
    ISSN 1439-7633 ; 1439-4227
    ISSN (online) 1439-7633
    ISSN 1439-4227
    DOI 10.1002/cbic.202100191
    Database MEDical Literature Analysis and Retrieval System OnLINE

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