Computational Exploration of <i>Vitis vinifera</i>-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach

Owolabi Mutolib Bankole

doi:doi:10.11648/j.ajbio.20231102.12

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Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach

Owolabi Mutolib Bankole

Published in American Journal of BioScience (Volume 11, Issue 2)

Received: 17 May 2023 Accepted: 2 June 2023 Published: 9 June 2023

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Abstract

The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has unleashed a global health crisis, resulting in an alarming number of cases exceeding 765 million and deaths surpassing 6 million as of March 2023. Consequently, researchers worldwide are dedicating their efforts to exploring potential drug candidates that can serve as effective therapeutic interventions against this devastating virus. Meanwhile, the popularity of herbal medicines is skyrocketing, as individuals increasingly seek alternative remedies to address various health concerns within different healthcare systems around the world. In this study, a multitude of computational tools were employed to meticulously investigate the Vitis Vinifera extracts for their potential as inhibitors of the SARS-CoV-2 Mpro enzyme. These tools encompassed molecular docking, binding energy calculation, ADMET studies as well as quantum chemical calculations. The objective was to identify specific compounds present in Vitis Vinifera extracts that could effectively hinder the activity of the SARS-CoV-2 Mpro enzyme, a crucial target for therapeutic intervention. The rigorous analysis conducted unveiled six compounds that demonstrated significant potential as inhibitors of the SARS-CoV-2 Mpro enzyme: Hyperoside, Gallocatechin gallate, cis-Astringin, peonidin-3-O-glucoside, Fraxin, and cis-Piceid. When compared to the established standard drug Nelfinavir, these compounds exhibited superior binding affinities and slightly improved ADMET properties. Notably, peonidin-3-O-glucoside emerged as an especially promising compound, surpassing the others as well as the standard drug in terms of binding energy, reactivity, and stability. These findings suggest its potential as a potent inhibitor of the SARS-CoV-2 Mpro enzyme. However, it is imperative to emphasize that further validation through in vivo and in vitro studies is indispensable. While the computational results provide valuable insights, their practical application necessitates verifying the efficacy and safety of these compounds.

Published in	American Journal of BioScience (Volume 11, Issue 2)
DOI	10.11648/j.ajbio.20231102.12
Page(s)	46-56
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), 2024. Published by Science Publishing Group

Keywords

SARS-CoV-2 Mpro, Vitis Vinifera, Molecular Docking, Binding Energy Calculation, Admet, Quantum Chemical Calculations

References

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Owolabi Mutolib Bankole. (2023). Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. American Journal of BioScience, 11(2), 46-56. https://doi.org/10.11648/j.ajbio.20231102.12

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Owolabi Mutolib Bankole. Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. Am. J. BioScience 2023, 11(2), 46-56. doi: 10.11648/j.ajbio.20231102.12

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Owolabi Mutolib Bankole. Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. Am J BioScience. 2023;11(2):46-56. doi: 10.11648/j.ajbio.20231102.12

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@article{10.11648/j.ajbio.20231102.12,
  author = {Owolabi Mutolib Bankole},
  title = {Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach},
  journal = {American Journal of BioScience},
  volume = {11},
  number = {2},
  pages = {46-56},
  doi = {10.11648/j.ajbio.20231102.12},
  url = {https://doi.org/10.11648/j.ajbio.20231102.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajbio.20231102.12},
  abstract = {The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has unleashed a global health crisis, resulting in an alarming number of cases exceeding 765 million and deaths surpassing 6 million as of March 2023. Consequently, researchers worldwide are dedicating their efforts to exploring potential drug candidates that can serve as effective therapeutic interventions against this devastating virus. Meanwhile, the popularity of herbal medicines is skyrocketing, as individuals increasingly seek alternative remedies to address various health concerns within different healthcare systems around the world. In this study, a multitude of computational tools were employed to meticulously investigate the Vitis Vinifera extracts for their potential as inhibitors of the SARS-CoV-2 Mpro enzyme. These tools encompassed molecular docking, binding energy calculation, ADMET studies as well as quantum chemical calculations. The objective was to identify specific compounds present in Vitis Vinifera extracts that could effectively hinder the activity of the SARS-CoV-2 Mpro enzyme, a crucial target for therapeutic intervention. The rigorous analysis conducted unveiled six compounds that demonstrated significant potential as inhibitors of the SARS-CoV-2 Mpro enzyme: Hyperoside, Gallocatechin gallate, cis-Astringin, peonidin-3-O-glucoside, Fraxin, and cis-Piceid. When compared to the established standard drug Nelfinavir, these compounds exhibited superior binding affinities and slightly improved ADMET properties. Notably, peonidin-3-O-glucoside emerged as an especially promising compound, surpassing the others as well as the standard drug in terms of binding energy, reactivity, and stability. These findings suggest its potential as a potent inhibitor of the SARS-CoV-2 Mpro enzyme. However, it is imperative to emphasize that further validation through in vivo and in vitro studies is indispensable. While the computational results provide valuable insights, their practical application necessitates verifying the efficacy and safety of these compounds.},
 year = {2023}
}

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TY  - JOUR
T1  - Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach
AU  - Owolabi Mutolib Bankole
Y1  - 2023/06/09
PY  - 2023
N1  - https://doi.org/10.11648/j.ajbio.20231102.12
DO  - 10.11648/j.ajbio.20231102.12
T2  - American Journal of BioScience
JF  - American Journal of BioScience
JO  - American Journal of BioScience
SP  - 46
EP  - 56
PB  - Science Publishing Group
SN  - 2330-0167
UR  - https://doi.org/10.11648/j.ajbio.20231102.12
AB  - The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has unleashed a global health crisis, resulting in an alarming number of cases exceeding 765 million and deaths surpassing 6 million as of March 2023. Consequently, researchers worldwide are dedicating their efforts to exploring potential drug candidates that can serve as effective therapeutic interventions against this devastating virus. Meanwhile, the popularity of herbal medicines is skyrocketing, as individuals increasingly seek alternative remedies to address various health concerns within different healthcare systems around the world. In this study, a multitude of computational tools were employed to meticulously investigate the Vitis Vinifera extracts for their potential as inhibitors of the SARS-CoV-2 Mpro enzyme. These tools encompassed molecular docking, binding energy calculation, ADMET studies as well as quantum chemical calculations. The objective was to identify specific compounds present in Vitis Vinifera extracts that could effectively hinder the activity of the SARS-CoV-2 Mpro enzyme, a crucial target for therapeutic intervention. The rigorous analysis conducted unveiled six compounds that demonstrated significant potential as inhibitors of the SARS-CoV-2 Mpro enzyme: Hyperoside, Gallocatechin gallate, cis-Astringin, peonidin-3-O-glucoside, Fraxin, and cis-Piceid. When compared to the established standard drug Nelfinavir, these compounds exhibited superior binding affinities and slightly improved ADMET properties. Notably, peonidin-3-O-glucoside emerged as an especially promising compound, surpassing the others as well as the standard drug in terms of binding energy, reactivity, and stability. These findings suggest its potential as a potent inhibitor of the SARS-CoV-2 Mpro enzyme. However, it is imperative to emphasize that further validation through in vivo and in vitro studies is indispensable. While the computational results provide valuable insights, their practical application necessitates verifying the efficacy and safety of these compounds.
VL  - 11
IS  - 2
ER  -

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Owolabi Mutolib Bankole

Department of Chemical Sciences, Adekunle Ajasin University, Akungba, Nigeria

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Owolabi Mutolib Bankole. (2023). Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. American Journal of BioScience, 11(2), 46-56. https://doi.org/10.11648/j.ajbio.20231102.12

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Owolabi Mutolib Bankole. Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. Am. J. BioScience 2023, 11(2), 46-56. doi: 10.11648/j.ajbio.20231102.12

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AMA Style

Owolabi Mutolib Bankole. Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach. Am J BioScience. 2023;11(2):46-56. doi: 10.11648/j.ajbio.20231102.12

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@article{10.11648/j.ajbio.20231102.12,
  author = {Owolabi Mutolib Bankole},
  title = {Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach},
  journal = {American Journal of BioScience},
  volume = {11},
  number = {2},
  pages = {46-56},
  doi = {10.11648/j.ajbio.20231102.12},
  url = {https://doi.org/10.11648/j.ajbio.20231102.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajbio.20231102.12},
  abstract = {The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has unleashed a global health crisis, resulting in an alarming number of cases exceeding 765 million and deaths surpassing 6 million as of March 2023. Consequently, researchers worldwide are dedicating their efforts to exploring potential drug candidates that can serve as effective therapeutic interventions against this devastating virus. Meanwhile, the popularity of herbal medicines is skyrocketing, as individuals increasingly seek alternative remedies to address various health concerns within different healthcare systems around the world. In this study, a multitude of computational tools were employed to meticulously investigate the Vitis Vinifera extracts for their potential as inhibitors of the SARS-CoV-2 Mpro enzyme. These tools encompassed molecular docking, binding energy calculation, ADMET studies as well as quantum chemical calculations. The objective was to identify specific compounds present in Vitis Vinifera extracts that could effectively hinder the activity of the SARS-CoV-2 Mpro enzyme, a crucial target for therapeutic intervention. The rigorous analysis conducted unveiled six compounds that demonstrated significant potential as inhibitors of the SARS-CoV-2 Mpro enzyme: Hyperoside, Gallocatechin gallate, cis-Astringin, peonidin-3-O-glucoside, Fraxin, and cis-Piceid. When compared to the established standard drug Nelfinavir, these compounds exhibited superior binding affinities and slightly improved ADMET properties. Notably, peonidin-3-O-glucoside emerged as an especially promising compound, surpassing the others as well as the standard drug in terms of binding energy, reactivity, and stability. These findings suggest its potential as a potent inhibitor of the SARS-CoV-2 Mpro enzyme. However, it is imperative to emphasize that further validation through in vivo and in vitro studies is indispensable. While the computational results provide valuable insights, their practical application necessitates verifying the efficacy and safety of these compounds.},
 year = {2023}
}

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TY  - JOUR
T1  - Computational Exploration of Vitis vinifera-Derived Molecules as SARS-CoV-2 Main Protease Inhibitors: A Quantum Chemical and Molecular Modeling Approach
AU  - Owolabi Mutolib Bankole
Y1  - 2023/06/09
PY  - 2023
N1  - https://doi.org/10.11648/j.ajbio.20231102.12
DO  - 10.11648/j.ajbio.20231102.12
T2  - American Journal of BioScience
JF  - American Journal of BioScience
JO  - American Journal of BioScience
SP  - 46
EP  - 56
PB  - Science Publishing Group
SN  - 2330-0167
UR  - https://doi.org/10.11648/j.ajbio.20231102.12
AB  - The COVID-19 pandemic, caused by the SARS-CoV-2 virus, has unleashed a global health crisis, resulting in an alarming number of cases exceeding 765 million and deaths surpassing 6 million as of March 2023. Consequently, researchers worldwide are dedicating their efforts to exploring potential drug candidates that can serve as effective therapeutic interventions against this devastating virus. Meanwhile, the popularity of herbal medicines is skyrocketing, as individuals increasingly seek alternative remedies to address various health concerns within different healthcare systems around the world. In this study, a multitude of computational tools were employed to meticulously investigate the Vitis Vinifera extracts for their potential as inhibitors of the SARS-CoV-2 Mpro enzyme. These tools encompassed molecular docking, binding energy calculation, ADMET studies as well as quantum chemical calculations. The objective was to identify specific compounds present in Vitis Vinifera extracts that could effectively hinder the activity of the SARS-CoV-2 Mpro enzyme, a crucial target for therapeutic intervention. The rigorous analysis conducted unveiled six compounds that demonstrated significant potential as inhibitors of the SARS-CoV-2 Mpro enzyme: Hyperoside, Gallocatechin gallate, cis-Astringin, peonidin-3-O-glucoside, Fraxin, and cis-Piceid. When compared to the established standard drug Nelfinavir, these compounds exhibited superior binding affinities and slightly improved ADMET properties. Notably, peonidin-3-O-glucoside emerged as an especially promising compound, surpassing the others as well as the standard drug in terms of binding energy, reactivity, and stability. These findings suggest its potential as a potent inhibitor of the SARS-CoV-2 Mpro enzyme. However, it is imperative to emphasize that further validation through in vivo and in vitro studies is indispensable. While the computational results provide valuable insights, their practical application necessitates verifying the efficacy and safety of these compounds.
VL  - 11
IS  - 2
ER  -

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