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

Vikas Jha; Bhakti Madaye; Esha Gupta; Shreya Thube; Sankalp Kasbe; Darpan Kaur Matharoo; Piya Shah; Mafiz Shaikh; Arpita Marick

doi:doi:10.11648/j.jdmp.20220802.13

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

Vikas Jha, Bhakti Madaye, Esha Gupta, Shreya Thube, Sankalp Kasbe, Darpan Kaur Matharoo, Piya Shah, Mafiz Shaikh, Arpita Marick

Published in Journal of Diseases and Medicinal Plants (Volume 8, Issue 2)

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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APA Style

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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ACS 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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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

Vikas Jha

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Bhakti Madaye

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

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

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

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

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

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Mafiz Shaikh

National Facility for Biopharmaceuticals, Guru Nanak Khalsa College, Mumbai, India
Arpita Marick

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

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APA Style

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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ACS 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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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}
}

Copy | Download

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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