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  1. Article ; Online: Ternary complex formation of AFN-1252 with Acinetobacter baumannii FabI and NADH: Crystallographic and biochemical studies.

    Rao, Narasimha K / Nataraj, Vijayashankar / Ravi, Mohan / Panchariya, Love / Palai, Kirttija / Talapati, Sumalatha R / Lakshminarasimhan, Anirudha / Ramachandra, Murali / Antony, Thomas

    Chemical biology & drug design

    2020  Volume 96, Issue 2, Page(s) 704–713

    Abstract: Acinetobacter baumannii is an opportunistic Gram-negative bacterial pathogen, associated mostly with hospital-acquired infections. The emergence of drug resistance strains made it necessary to explore new pathways for the development of more effective ... ...

    Abstract Acinetobacter baumannii is an opportunistic Gram-negative bacterial pathogen, associated mostly with hospital-acquired infections. The emergence of drug resistance strains made it necessary to explore new pathways for the development of more effective antibiotics. Enoyl CoA reductase (FabI), a key enzyme in the fatty acid biosynthesis (FAS) pathway, has emerged as a potential target for antibacterial drug development. Earlier reports show that the lead SaFabI inhibitor AFN-1252 can inhibit FabI from other organisms including Escherichia coli and Burkholderia pseudomallei, but with differential potency. In the present work, we show that AFN-1252 is a moderate inhibitor of AbFabI with an IC
    MeSH term(s) Acinetobacter Infections/drug therapy ; Acinetobacter baumannii/metabolism ; Amino Acid Sequence ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Bacterial Proteins/metabolism ; Benzofurans/chemistry ; Benzofurans/metabolism ; Burkholderia pseudomallei/metabolism ; Crystallization ; Crystallography, X-Ray ; Drug Design ; Enzyme Inhibitors/chemistry ; Enzyme Inhibitors/pharmacology ; Escherichia coli/metabolism ; Fatty Acid Desaturases/antagonists & inhibitors ; Humans ; NAD/metabolism ; Pyrones/chemistry ; Pyrones/metabolism ; Transition Temperature
    Chemical Substances API 1252 ; Anti-Bacterial Agents ; Bacterial Proteins ; Benzofurans ; Enzyme Inhibitors ; Pyrones ; NAD (0U46U6E8UK) ; Fatty Acid Desaturases (EC 1.14.19.-)
    Language English
    Publishing date 2020-04-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 2216600-2
    ISSN 1747-0285 ; 1747-0277
    ISSN (online) 1747-0285
    ISSN 1747-0277
    DOI 10.1111/cbdd.13686
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Zinc

    Panchariya, Love / Khan, Wajahat Ali / Kuila, Shobhan / Sonkar, Kirtishila / Sahoo, Sibasis / Ghoshal, Archita / Kumar, Ankit / Verma, Dileep Kumar / Hasan, Abdul / Khan, Mohd Azeem / Jain, Niyati / Mohapatra, Amit Kumar / Das, Shubhashis / Thakur, Jitendra K / Maiti, Souvik / Nanda, Ranjan Kumar / Halder, Rajkumar / Sunil, Sujatha / Arockiasamy, Arulandu

    Chemical communications (Cambridge, England)

    2021  Volume 57, Issue 78, Page(s) 10083–10086

    Abstract: Zinc deficiency is linked to poor prognosis in COVID-19 patients while clinical trials with zinc demonstrate better clinical outcomes. The molecular targets and mechanistic details of the anti-coronaviral activity of zinc remain obscure. We show that ... ...

    Abstract Zinc deficiency is linked to poor prognosis in COVID-19 patients while clinical trials with zinc demonstrate better clinical outcomes. The molecular targets and mechanistic details of the anti-coronaviral activity of zinc remain obscure. We show that zinc not only inhibits the SARS-CoV-2 main protease (Mpro) with nanomolar affinity, but also viral replication. We present the first crystal structure of the Mpro-Zn
    MeSH term(s) Animals ; Binding Sites ; COVID-19/pathology ; Catalytic Domain ; Chlorocebus aethiops ; Coordination Complexes/chemistry ; Coordination Complexes/metabolism ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/metabolism ; Crystallography, X-Ray ; Humans ; Ions/chemistry ; Kinetics ; Molecular Dynamics Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/metabolism ; Protease Inhibitors/pharmacology ; SARS-CoV-2/enzymology ; SARS-CoV-2/isolation & purification ; Surface Plasmon Resonance ; Thermodynamics ; Vero Cells ; Virus Replication/drug effects ; Zinc/chemistry
    Chemical Substances Coordination Complexes ; Ions ; Protease Inhibitors ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; Zinc (J41CSQ7QDS)
    Language English
    Publishing date 2021-09-30
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d1cc03563k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Zinc²⁺ ion inhibits SARS-CoV-2 main protease and viral replication in vitro

    Panchariya, Love / Khan, Wajahat Ali / Kuila, Shobhan / Sonkar, Kirtishila / Sahoo, Sibasis / Ghoshal, Archita / Kumar, Ankit / Verma, Dileep Kumar / Hasan, Abdul / Khan, Mohd Azeem / Jain, Niyati / Mohapatra, Amit Kumar / Das, Shubhashis / Thakur, Jitendra K. / Maiti, Souvik / Nanda, Ranjan Kumar / Halder, Rajkumar / Sunil, Sujatha / Arockiasamy, Arulandu

    Chemical communications. 2021 Sept. 30, v. 57, no. 78

    2021  

    Abstract: Zinc deficiency is linked to poor prognosis in COVID-19 patients while clinical trials with zinc demonstrate better clinical outcomes. The molecular targets and mechanistic details of the anti-coronaviral activity of zinc remain obscure. We show that ... ...

    Abstract Zinc deficiency is linked to poor prognosis in COVID-19 patients while clinical trials with zinc demonstrate better clinical outcomes. The molecular targets and mechanistic details of the anti-coronaviral activity of zinc remain obscure. We show that zinc not only inhibits the SARS-CoV-2 main protease (Mpro) with nanomolar affinity, but also viral replication. We present the first crystal structure of the Mpro–Zn²⁺ complex at 1.9 Å and provide the structural basis of viral replication inhibition. We show that Zn²⁺ coordinates with the catalytic dyad at the enzyme active site along with two previously unknown water molecules in a tetrahedral geometry to form a stable inhibited Mpro–Zn²⁺ complex. Further, the natural ionophore quercetin increases the anti-viral potency of Zn²⁺. As the catalytic dyad is highly conserved across SARS-CoV, MERS-CoV and all variants of SARS-CoV-2, Zn²⁺ mediated inhibition of Mpro may have wider implications.
    Keywords COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; active sites ; crystal structure ; geometry ; prognosis ; proteinases ; quercetin ; virus replication ; zinc
    Language English
    Dates of publication 2021-0930
    Size p. 10083-10086.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d1cc03563k
    Database NAL-Catalogue (AGRICOLA)

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