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  1. Article ; Online: Computational approaches screening DNA aptamers against conserved outer membrane protein W of

    Poojara, Lipi / K, Ram / Rawal, Rakesh M

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 23, Page(s) 14438–14449

    Abstract: Foodborne outbreaks urge public health domain to upgrade diagnosis by means of simpler, quicker, and more affordable pathogen detection methods. A molecular recognition probe against an analyte of interest makes up a biosensor, along with a method for ... ...

    Abstract Foodborne outbreaks urge public health domain to upgrade diagnosis by means of simpler, quicker, and more affordable pathogen detection methods. A molecular recognition probe against an analyte of interest makes up a biosensor, along with a method for turning the recognition event into a quantifiable signal. Single-stranded DNA or RNA aptamers are promising bio-recognition molecules for a range of targets, including a wide range of non-nucleic acid targets with which they are highly specific and affine. In the proposed study, 40 DNA aptamers were screened and analyzed interactions using in-silico SELEX procedures, which can selectively interact with active sites at the extracellular region of the Outer membrane Protein W (OmpW) of
    MeSH term(s) Vibrio cholerae O1 ; Aptamers, Nucleotide/chemistry ; Point-of-Care Systems ; Bacterial Outer Membrane Proteins/metabolism ; Molecular Dynamics Simulation
    Chemical Substances Aptamers, Nucleotide ; Bacterial Outer Membrane Proteins
    Language English
    Publishing date 2023-02-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2181634
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
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  2. Article ; Online: A Comprehensive in vitro and in silico Assessment on Inhibition of CYP51B and Ergosterol Biosynthesis by Eugenol in Rhizopus oryzae

    Prajapati, Jignesh / Rao, Priyashi / Poojara, Lipi / Acharya, Dhaval / Patel, Saumya K. / Goswami, Dweipayan / Rawal, Rakesh M.

    Curr Microbiol. 2023 Jan., v. 80, no. 1 p.47-47

    2023  

    Abstract: Mucormycosis, also known as Zygomycosis, is a disease caused by invasive fungi, predominantly Rhizopus species belonging to the Order of Mucorales. Seeing from the chemistry perspective, heterocyclic compounds with an "azole" moiety are widely employed ... ...

    Abstract Mucormycosis, also known as Zygomycosis, is a disease caused by invasive fungi, predominantly Rhizopus species belonging to the Order of Mucorales. Seeing from the chemistry perspective, heterocyclic compounds with an "azole" moiety are widely employed as antifungal agent for minimising the effect of mucormycosis as a prescribed treatment. These azoles serve as non-competitive inhibitors of fungal CYP51B by predominantly binding to its heme moiety, rendering its inhibition. However, long-term usage and abuse of azoles as antifungal medicines has resulted in drug resistance among certain fungal pathogens. Hence, there is an unmet need to find alternative therapeutic compounds. In present study, we used various in vitro tests to investigate the antifungal activity of eugenol against R. oryzae/R. arrhizus, including ergosterol quantification to test inhibition of ergosterol production mediated antifungal action. The minimum inhibitory concentration (MIC) value obtained for eugenol was 512 μg/ml with reduced ergosterol concentration of 77.11 ± 3.25% at MIC/2 concentration. Further, the molecular interactions of eugenol with fungal CYP51B were meticulously studied making use of proteomics in silico study including molecular docking and molecular dynamics simulations that showed eugenol to be strongly interacting with heme in an identical fashion to that shown by azole drugs (in this case, clotrimazole was evaluated). This is the first of a kind study showing the simulation study of eugenol with CYP51B of fungi. This inhibition results in ergosterol synthesis and is also studied and compared with keeping clotrimazole as a reference.
    Keywords Rhizopus oryzae ; antifungal properties ; biosynthesis ; clotrimazole ; computer simulation ; drug resistance ; ergosterol ; eugenol ; fungi ; heme ; minimum inhibitory concentration ; moieties ; molecular dynamics ; proteomics ; therapeutics ; zygomycosis
    Language English
    Dates of publication 2023-01
    Size p. 47.
    Publishing place Springer US
    Document type Article ; Online
    ZDB-ID 134238-1
    ISSN 1432-0991 ; 0343-8651
    ISSN (online) 1432-0991
    ISSN 0343-8651
    DOI 10.1007/s00284-022-03108-9
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  3. Article: Unravelling the antifungal mode of action of curcumin by potential inhibition of CYP51B: A computational study validated in vitro on mucormycosis agent, Rhizopus oryzae

    Prajapati, Jignesh / Rao, Priyashi / Poojara, Lipi / Goswami, Dweipayan / Acharya, Dhaval / Patel, Saumya K. / Rawal, Rakesh M.

    Archives of biochemistry and biophysics. 2021 Nov. 15, v. 712

    2021  

    Abstract: Like human, fungi too are known to share lot of structural similarities amongst their CYPs (Cytochrome P450 super family of enzymes) which allows antifungal ‘azole’ compounds to interact with CYPs of human. Clotrimazole, an ‘azole’ antifungal drug, is a ... ...

    Abstract Like human, fungi too are known to share lot of structural similarities amongst their CYPs (Cytochrome P450 super family of enzymes) which allows antifungal ‘azole’ compounds to interact with CYPs of human. Clotrimazole, an ‘azole’ antifungal drug, is a known inhibitor of fungal CYP named CYP51B. Curcumin, a phytochemical obtained from Curcuma longa has the ability to interact with several different human CYPs to induce inhibition. The sequence and the structural similarities amongst both human and fungal CYPs suggest a strong possibility for curcumin to interact with fungal CYP51B to behave like an antifungal agent. To test this hypothesis a study was designed involving mucormycosis agent, Rhizopus oryzae. The ability of curcumin to interact with fungal CYP51B was analysed computationally through molecular docking, MM-GBSA and Molecular Dynamics (MD) simulation assessment. Further, interaction profile for fungal CYP51B-curcumin was compared with human CYP3A4-curcumin, as there are published evidence describing curcumin as an inhibitor of human CYPs. Additionally, to validate in silico findings, an in vitro assay was performed to examine the antifungal potentials of curcumin on the R. oryzae. Conclusive results allow us to determine a plausible mode of action of curcumin to act as an antifungal against a mucormycosis agent.
    Keywords Curcuma longa ; Rhizopus oryzae ; biophysics ; clotrimazole ; computer simulation ; curcumin ; cytochrome P-450 ; fungi ; humans ; mechanism of action ; molecular dynamics ; phytochemicals ; zygomycosis
    Language English
    Dates of publication 2021-1115
    Publishing place Elsevier Inc.
    Document type Article
    ZDB-ID 523-x
    ISSN 1096-0384 ; 0003-9861
    ISSN (online) 1096-0384
    ISSN 0003-9861
    DOI 10.1016/j.abb.2021.109048
    Database NAL-Catalogue (AGRICOLA)

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  4. Article ; Online: Unravelling the antifungal mode of action of curcumin by potential inhibition of CYP51B: A computational study validated in vitro on mucormycosis agent, Rhizopus oryzae.

    Prajapati, Jignesh / Rao, Priyashi / Poojara, Lipi / Goswami, Dweipayan / Acharya, Dhaval / Patel, Saumya K / Rawal, Rakesh M

    Archives of biochemistry and biophysics

    2021  Volume 712, Page(s) 109048

    Abstract: Like human, fungi too are known to share lot of structural similarities amongst their CYPs (Cytochrome P450 super family of enzymes) which allows antifungal 'azole' compounds to interact with CYPs of human. Clotrimazole, an 'azole' antifungal drug, is a ... ...

    Abstract Like human, fungi too are known to share lot of structural similarities amongst their CYPs (Cytochrome P450 super family of enzymes) which allows antifungal 'azole' compounds to interact with CYPs of human. Clotrimazole, an 'azole' antifungal drug, is a known inhibitor of fungal CYP named CYP51B. Curcumin, a phytochemical obtained from Curcuma longa has the ability to interact with several different human CYPs to induce inhibition. The sequence and the structural similarities amongst both human and fungal CYPs suggest a strong possibility for curcumin to interact with fungal CYP51B to behave like an antifungal agent. To test this hypothesis a study was designed involving mucormycosis agent, Rhizopus oryzae. The ability of curcumin to interact with fungal CYP51B was analysed computationally through molecular docking, MM-GBSA and Molecular Dynamics (MD) simulation assessment. Further, interaction profile for fungal CYP51B-curcumin was compared with human CYP3A4-curcumin, as there are published evidence describing curcumin as an inhibitor of human CYPs. Additionally, to validate in silico findings, an in vitro assay was performed to examine the antifungal potentials of curcumin on the R. oryzae. Conclusive results allow us to determine a plausible mode of action of curcumin to act as an antifungal against a mucormycosis agent.
    MeSH term(s) Amino Acid Sequence ; Antifungal Agents/metabolism ; Antifungal Agents/pharmacology ; Clotrimazole/metabolism ; Clotrimazole/pharmacology ; Curcumin/metabolism ; Curcumin/pharmacology ; Cytochrome P-450 Enzyme Inhibitors/metabolism ; Cytochrome P-450 Enzyme Inhibitors/pharmacology ; Cytochrome P-450 Enzyme System/metabolism ; Ergosterol/metabolism ; Fungal Proteins/antagonists & inhibitors ; Fungal Proteins/metabolism ; Humans ; Microbial Sensitivity Tests ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Phylogeny ; Protein Binding ; Rhizopus oryzae/drug effects
    Chemical Substances Antifungal Agents ; Cytochrome P-450 Enzyme Inhibitors ; Fungal Proteins ; Cytochrome P-450 Enzyme System (9035-51-2) ; Clotrimazole (G07GZ97H65) ; Curcumin (IT942ZTH98) ; Ergosterol (Z30RAY509F)
    Language English
    Publishing date 2021-09-30
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 523-x
    ISSN 1096-0384 ; 0003-9861
    ISSN (online) 1096-0384
    ISSN 0003-9861
    DOI 10.1016/j.abb.2021.109048
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Uc I Zs.237: Show issues Location:
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