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Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis

Received: 24 March 2022     Accepted: 20 April 2022     Published: 29 April 2022
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Abstract

Background: Mucormycosis, also referred to as black fungus, is a fatal Angio invasive fungal infection caused by a colony of molds known as mucoromycetes. Rhizopus oryzae is a major fungus that is responsible for almost 70% of the total mucormycosis cases. RNA-dependent RNA polymerase (RdRp), is a crucial enzyme in the RNA polymerization mechanism in various species, including R. oryzae. In the past, inhibiting this enzyme has been found to be a viable technique for eradicating viral infections. This research aims to identify efficacious bioactive compounds by screening antifungal phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein using a bioinformatic approach to develop an effective treatment for mucormycosis. Methods: The antifungal activity of various phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein was studied using in silico screening. Using the Swiss ADME online server, phytochemicals with proven antifungal properties were assessed to predict the pharmacokinetic aspects and drug-like nature. Furthermore, Molecular docking and toxicity analysis was performed using PyRx and ProTox webserver tools respectively. Results: Among the 1000 antifungal phytochemicals chosen to be evaluated against RdRp, 209 molecules were shortlisted for further studies. The binding affinity scores revealed that Dregamine (-11.1 kcal/mol), Alantolactone (-9.5), Isoalantolactone (-9.5) and Solasodine (-9.5) exhibited the lowest energy value, indicating a strong binding affinity against RdRp. Conclusion: Eventually, the most promising analogues can be further synthesized and evaluated to confirm their actual antifungal activity, allowing them to be used as potent bioactive compounds in the treatment of mucormycosis.

Published in Journal of Diseases and Medicinal Plants (Volume 8, Issue 2)
DOI 10.11648/j.jdmp.20220802.13
Page(s) 34-40
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2022. Published by Science Publishing Group

Keywords

Mucormycosis, In Silico Screening, Phytochemicals, RNA Dependent RNA Polymerase (RdRp) Protein, Antifungal

References
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    Vikas Jha, Bhakti Madaye, Esha Gupta, Shreya Thube, Sankalp Kasbe, et al. (2022). Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis. Journal of Diseases and Medicinal Plants, 8(2), 34-40. https://doi.org/10.11648/j.jdmp.20220802.13

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    Vikas Jha; Bhakti Madaye; Esha Gupta; Shreya Thube; Sankalp Kasbe, et al. Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis. J. Dis. Med. Plants 2022, 8(2), 34-40. doi: 10.11648/j.jdmp.20220802.13

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    AMA Style

    Vikas Jha, Bhakti Madaye, Esha Gupta, Shreya Thube, Sankalp Kasbe, et al. Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis. J Dis Med Plants. 2022;8(2):34-40. doi: 10.11648/j.jdmp.20220802.13

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  • @article{10.11648/j.jdmp.20220802.13,
      author = {Vikas Jha and Bhakti Madaye and Esha Gupta and Shreya Thube and Sankalp Kasbe and Darpan Kaur Matharoo and Piya Shah and Mafiz Shaikh and Arpita Marick},
      title = {Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis},
      journal = {Journal of Diseases and Medicinal Plants},
      volume = {8},
      number = {2},
      pages = {34-40},
      doi = {10.11648/j.jdmp.20220802.13},
      url = {https://doi.org/10.11648/j.jdmp.20220802.13},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jdmp.20220802.13},
      abstract = {Background: Mucormycosis, also referred to as black fungus, is a fatal Angio invasive fungal infection caused by a colony of molds known as mucoromycetes. Rhizopus oryzae is a major fungus that is responsible for almost 70% of the total mucormycosis cases. RNA-dependent RNA polymerase (RdRp), is a crucial enzyme in the RNA polymerization mechanism in various species, including R. oryzae. In the past, inhibiting this enzyme has been found to be a viable technique for eradicating viral infections. This research aims to identify efficacious bioactive compounds by screening antifungal phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein using a bioinformatic approach to develop an effective treatment for mucormycosis. Methods: The antifungal activity of various phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein was studied using in silico screening. Using the Swiss ADME online server, phytochemicals with proven antifungal properties were assessed to predict the pharmacokinetic aspects and drug-like nature. Furthermore, Molecular docking and toxicity analysis was performed using PyRx and ProTox webserver tools respectively. Results: Among the 1000 antifungal phytochemicals chosen to be evaluated against RdRp, 209 molecules were shortlisted for further studies. The binding affinity scores revealed that Dregamine (-11.1 kcal/mol), Alantolactone (-9.5), Isoalantolactone (-9.5) and Solasodine (-9.5) exhibited the lowest energy value, indicating a strong binding affinity against RdRp. Conclusion: Eventually, the most promising analogues can be further synthesized and evaluated to confirm their actual antifungal activity, allowing them to be used as potent bioactive compounds in the treatment of mucormycosis.},
     year = {2022}
    }
    

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  • TY  - JOUR
    T1  - Molecular Docking Studies of Phytochemicals Against RNA-dependent RNA Polymerase of Mucormycosis
    AU  - Vikas Jha
    AU  - Bhakti Madaye
    AU  - Esha Gupta
    AU  - Shreya Thube
    AU  - Sankalp Kasbe
    AU  - Darpan Kaur Matharoo
    AU  - Piya Shah
    AU  - Mafiz Shaikh
    AU  - Arpita Marick
    Y1  - 2022/04/29
    PY  - 2022
    N1  - https://doi.org/10.11648/j.jdmp.20220802.13
    DO  - 10.11648/j.jdmp.20220802.13
    T2  - Journal of Diseases and Medicinal Plants
    JF  - Journal of Diseases and Medicinal Plants
    JO  - Journal of Diseases and Medicinal Plants
    SP  - 34
    EP  - 40
    PB  - Science Publishing Group
    SN  - 2469-8210
    UR  - https://doi.org/10.11648/j.jdmp.20220802.13
    AB  - Background: Mucormycosis, also referred to as black fungus, is a fatal Angio invasive fungal infection caused by a colony of molds known as mucoromycetes. Rhizopus oryzae is a major fungus that is responsible for almost 70% of the total mucormycosis cases. RNA-dependent RNA polymerase (RdRp), is a crucial enzyme in the RNA polymerization mechanism in various species, including R. oryzae. In the past, inhibiting this enzyme has been found to be a viable technique for eradicating viral infections. This research aims to identify efficacious bioactive compounds by screening antifungal phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein using a bioinformatic approach to develop an effective treatment for mucormycosis. Methods: The antifungal activity of various phytochemicals against the RNA-dependent RNA polymerase (RdRp) protein was studied using in silico screening. Using the Swiss ADME online server, phytochemicals with proven antifungal properties were assessed to predict the pharmacokinetic aspects and drug-like nature. Furthermore, Molecular docking and toxicity analysis was performed using PyRx and ProTox webserver tools respectively. Results: Among the 1000 antifungal phytochemicals chosen to be evaluated against RdRp, 209 molecules were shortlisted for further studies. The binding affinity scores revealed that Dregamine (-11.1 kcal/mol), Alantolactone (-9.5), Isoalantolactone (-9.5) and Solasodine (-9.5) exhibited the lowest energy value, indicating a strong binding affinity against RdRp. Conclusion: Eventually, the most promising analogues can be further synthesized and evaluated to confirm their actual antifungal activity, allowing them to be used as potent bioactive compounds in the treatment of mucormycosis.
    VL  - 8
    IS  - 2
    ER  - 

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Author Information
  • National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India

  • Department of Five Years Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India

  • Department of Five Years Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India

  • Department of Five Years Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India

  • Department of Five Years Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India

  • Department of Five Years Integrated Course in Bioanalytical Sciences, Guru Nanak Khalsa College, Mumbai, India

  • National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India

  • National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India

  • National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India

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