In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

Brijesh Kumar; Sama Zaidi; Shafiul Haque; Nandita Dasgupta; Arif Hussain; Sreepoorna Pramodh; Vineeta Singh; Bhartendu N. Mishra

doi:10.2174/1381612826666201223095548

In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

Brijesh Kumar, Sama Zaidi, Shafiul Haque, Nandita Dasgupta, Arif Hussain, Sreepoorna Pramodh, Vineeta Singh^*, Bhartendu N. Mishra^*

^*Corresponding author for this work

Biomedical Sciences

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

Background: The global health emergency due to SARS-CoV-2 causing the COVID-19 pandemic emphasized the scientific community to intensify their research work for its therapeutic solution. In this study, Indian traditional spices owing to various medicinal properties were tested in silico for their inhibitory activity against SARS-CoV-2 proteins. SARS-CoV-2 spike proteins (SP) and main proteases (M^pro) play a significant role in infection development were considered as potential drug targets.

Methods: A total of 75 phytochemicals present in traditional Indian spices retrieved from the published literature and Dr. Duke’s Phytochemical and Ethnobotanical Database, were docked with M^pro (PDB IDs: 6YNQ), and the SP (PDB IDs: 6LXT and 6YOR).

Results: Through the screening process, 75 retrieved phytochemicals were docked with spike protein (PDB IDs: 6LXT and 6YOR) and main protease (PDB ID: 6YNQ) of SARS-CoV-2. Among them, myricetin, a flavonoid (rank score: 6LXT:-11.72383; 6YOR:-9.87943; 6YNQ:-11.68164) from Allium sativum L and Isovitexin, an example of flavone (rank score: 6LXT:-12.14922; 6YOR:-10.19443; 6YNQ:-12.60603) from Pimpinella anisumL were the most potent ligands against SP and M^pro of SARS-CoV-2. Whereas, Astragalin from Crocus sativus L.; Rutin from Illicium verum, Oxyguttiferone from Garcinia cambogia; Scopolin from Apium graveolens L, Luteolin from Salvia officinalis, Emodin, Aloe-emodin from Cinnamomum zeylanicium and Apigenin from Allium sativum L showed better inhibition against M^pro than SP of SARS-CoV-2. The amino acid residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen bonding and Vander Waals forces.

Conclusion: Optimal use of traditional spices in our daily meals may help fight against COVID-19. This study also paves the path for herbal drug formulation against SARS-CoV-2 after wet lab validation.

Original language	English
Pages (from-to)	3462-3475
Number of pages	14
Journal	Current pharmaceutical design
Volume	27
Issue number	32
Early online date	23 Dec 2020
DOIs	https://doi.org/10.2174/1381612826666201223095548
Publication status	Published - 2021

Bibliographical note

Funding Information:
All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship to BK) for this study (Grant no. 2/3/13/1440 (CoV-47)).The authors B.K, S.Z., V.S., N.D. and B.N.M. are grateful to the Institute of Engineering & Technology, Dr. APJ Abdul Kalam Technical University, Lucknow (UP), India, for providing the necessary laboratory facility for this study. B.K. acknowledges the All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship) for this study. The author, S.H., sincerely acknowledges Jazan University for providing access to the Saudi Digital Library for this study.

Publisher Copyright:
© 2021 Bentham Science Publishers.

Keywords

6LXT
6YNQ
6YOR
COVID-19
Isovitexin
Myricetin
Spices
Spike protein

ASJC Scopus subject areas

Pharmacology
Drug Discovery

Access to Document

10.2174/1381612826666201223095548

Cite this

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title = "In silico studies reveal antiviral effects of traditional Indian spices on COVID-19",

abstract = "Background: The global health emergency due to SARS-CoV-2 causing the COVID-19 pandemic emphasized the scientific community to intensify their research work for its therapeutic solution. In this study, Indian traditional spices owing to various medicinal properties were tested in silico for their inhibitory activity against SARS-CoV-2 proteins. SARS-CoV-2 spike proteins (SP) and main proteases (Mpro) play a significant role in infection development were considered as potential drug targets. Methods: A total of 75 phytochemicals present in traditional Indian spices retrieved from the published literature and Dr. Duke{\textquoteright}s Phytochemical and Ethnobotanical Database, were docked with Mpro (PDB IDs: 6YNQ), and the SP (PDB IDs: 6LXT and 6YOR). Results: Through the screening process, 75 retrieved phytochemicals were docked with spike protein (PDB IDs: 6LXT and 6YOR) and main protease (PDB ID: 6YNQ) of SARS-CoV-2. Among them, myricetin, a flavonoid (rank score: 6LXT:-11.72383; 6YOR:-9.87943; 6YNQ:-11.68164) from Allium sativum L and Isovitexin, an example of flavone (rank score: 6LXT:-12.14922; 6YOR:-10.19443; 6YNQ:-12.60603) from Pimpinella anisumL were the most potent ligands against SP and Mpro of SARS-CoV-2. Whereas, Astragalin from Crocus sativus L.; Rutin from Illicium verum, Oxyguttiferone from Garcinia cambogia; Scopolin from Apium graveolens L, Luteolin from Salvia officinalis, Emodin, Aloe-emodin from Cinnamomum zeylanicium and Apigenin from Allium sativum L showed better inhibition against Mpro than SP of SARS-CoV-2. The amino acid residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen bonding and Vander Waals forces. Conclusion: Optimal use of traditional spices in our daily meals may help fight against COVID-19. This study also paves the path for herbal drug formulation against SARS-CoV-2 after wet lab validation.",

keywords = "6LXT, 6YNQ, 6YOR, COVID-19, Isovitexin, Myricetin, Spices, Spike protein",

author = "Brijesh Kumar and Sama Zaidi and Shafiul Haque and Nandita Dasgupta and Arif Hussain and Sreepoorna Pramodh and Vineeta Singh and Mishra, {Bhartendu N.}",

note = "Funding Information: All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship to BK) for this study (Grant no. 2/3/13/1440 (CoV-47)).The authors B.K, S.Z., V.S., N.D. and B.N.M. are grateful to the Institute of Engineering & Technology, Dr. APJ Abdul Kalam Technical University, Lucknow (UP), India, for providing the necessary laboratory facility for this study. B.K. acknowledges the All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship) for this study. The author, S.H., sincerely acknowledges Jazan University for providing access to the Saudi Digital Library for this study. Publisher Copyright: {\textcopyright} 2021 Bentham Science Publishers.",

year = "2021",

doi = "10.2174/1381612826666201223095548",

language = "English",

volume = "27",

pages = "3462--3475",

journal = "Current pharmaceutical design",

issn = "1381-6128",

publisher = "Bentham Science Publishers",

number = "32",

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TY - JOUR

T1 - In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

AU - Kumar, Brijesh

AU - Zaidi, Sama

AU - Haque, Shafiul

AU - Dasgupta, Nandita

AU - Hussain, Arif

AU - Pramodh, Sreepoorna

AU - Singh, Vineeta

AU - Mishra, Bhartendu N.

N1 - Funding Information: All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship to BK) for this study (Grant no. 2/3/13/1440 (CoV-47)).The authors B.K, S.Z., V.S., N.D. and B.N.M. are grateful to the Institute of Engineering & Technology, Dr. APJ Abdul Kalam Technical University, Lucknow (UP), India, for providing the necessary laboratory facility for this study. B.K. acknowledges the All India Council for Technical Education (AICTE), Government of India for providing financial support (scholarship) for this study. The author, S.H., sincerely acknowledges Jazan University for providing access to the Saudi Digital Library for this study. Publisher Copyright: © 2021 Bentham Science Publishers.

PY - 2021

Y1 - 2021

N2 - Background: The global health emergency due to SARS-CoV-2 causing the COVID-19 pandemic emphasized the scientific community to intensify their research work for its therapeutic solution. In this study, Indian traditional spices owing to various medicinal properties were tested in silico for their inhibitory activity against SARS-CoV-2 proteins. SARS-CoV-2 spike proteins (SP) and main proteases (Mpro) play a significant role in infection development were considered as potential drug targets. Methods: A total of 75 phytochemicals present in traditional Indian spices retrieved from the published literature and Dr. Duke’s Phytochemical and Ethnobotanical Database, were docked with Mpro (PDB IDs: 6YNQ), and the SP (PDB IDs: 6LXT and 6YOR). Results: Through the screening process, 75 retrieved phytochemicals were docked with spike protein (PDB IDs: 6LXT and 6YOR) and main protease (PDB ID: 6YNQ) of SARS-CoV-2. Among them, myricetin, a flavonoid (rank score: 6LXT:-11.72383; 6YOR:-9.87943; 6YNQ:-11.68164) from Allium sativum L and Isovitexin, an example of flavone (rank score: 6LXT:-12.14922; 6YOR:-10.19443; 6YNQ:-12.60603) from Pimpinella anisumL were the most potent ligands against SP and Mpro of SARS-CoV-2. Whereas, Astragalin from Crocus sativus L.; Rutin from Illicium verum, Oxyguttiferone from Garcinia cambogia; Scopolin from Apium graveolens L, Luteolin from Salvia officinalis, Emodin, Aloe-emodin from Cinnamomum zeylanicium and Apigenin from Allium sativum L showed better inhibition against Mpro than SP of SARS-CoV-2. The amino acid residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen bonding and Vander Waals forces. Conclusion: Optimal use of traditional spices in our daily meals may help fight against COVID-19. This study also paves the path for herbal drug formulation against SARS-CoV-2 after wet lab validation.

AB - Background: The global health emergency due to SARS-CoV-2 causing the COVID-19 pandemic emphasized the scientific community to intensify their research work for its therapeutic solution. In this study, Indian traditional spices owing to various medicinal properties were tested in silico for their inhibitory activity against SARS-CoV-2 proteins. SARS-CoV-2 spike proteins (SP) and main proteases (Mpro) play a significant role in infection development were considered as potential drug targets. Methods: A total of 75 phytochemicals present in traditional Indian spices retrieved from the published literature and Dr. Duke’s Phytochemical and Ethnobotanical Database, were docked with Mpro (PDB IDs: 6YNQ), and the SP (PDB IDs: 6LXT and 6YOR). Results: Through the screening process, 75 retrieved phytochemicals were docked with spike protein (PDB IDs: 6LXT and 6YOR) and main protease (PDB ID: 6YNQ) of SARS-CoV-2. Among them, myricetin, a flavonoid (rank score: 6LXT:-11.72383; 6YOR:-9.87943; 6YNQ:-11.68164) from Allium sativum L and Isovitexin, an example of flavone (rank score: 6LXT:-12.14922; 6YOR:-10.19443; 6YNQ:-12.60603) from Pimpinella anisumL were the most potent ligands against SP and Mpro of SARS-CoV-2. Whereas, Astragalin from Crocus sativus L.; Rutin from Illicium verum, Oxyguttiferone from Garcinia cambogia; Scopolin from Apium graveolens L, Luteolin from Salvia officinalis, Emodin, Aloe-emodin from Cinnamomum zeylanicium and Apigenin from Allium sativum L showed better inhibition against Mpro than SP of SARS-CoV-2. The amino acid residues like SER, LYS, ASP and TYR were found playing important role in protein-ligand interactions via hydrogen bonding and Vander Waals forces. Conclusion: Optimal use of traditional spices in our daily meals may help fight against COVID-19. This study also paves the path for herbal drug formulation against SARS-CoV-2 after wet lab validation.

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JO - Current pharmaceutical design

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In silico studies reveal antiviral effects of traditional Indian spices on COVID-19

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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