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Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study
BACKGROUND: COVID-19, the presently prevailing global public health emergency has culminated in international instability in economy. This unprecedented pandemic outbreak pressingly necessitated the trans-disciplinary approach in developing novel/new anti-COVID-19 drugs especially, small molecule in...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Elsevier Ltd.
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7780060/ https://www.ncbi.nlm.nih.gov/pubmed/33412235 http://dx.doi.org/10.1016/j.fct.2020.111966 |
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author | Gowrishankar, Shanmugaraj Muthumanickam, Sankar Kamaladevi, Arumugam Karthika, Chandrasekar Jothi, Ravi Boomi, Pandi Maniazhagu, Dharuman Pandian, Shunmugiah Karutha |
author_facet | Gowrishankar, Shanmugaraj Muthumanickam, Sankar Kamaladevi, Arumugam Karthika, Chandrasekar Jothi, Ravi Boomi, Pandi Maniazhagu, Dharuman Pandian, Shunmugiah Karutha |
author_sort | Gowrishankar, Shanmugaraj |
collection | PubMed |
description | BACKGROUND: COVID-19, the presently prevailing global public health emergency has culminated in international instability in economy. This unprecedented pandemic outbreak pressingly necessitated the trans-disciplinary approach in developing novel/new anti-COVID-19 drugs especially, small molecule inhibitors targeting the seminal proteins of viral etiological agent, SARS-CoV-2. METHODS: Based on the traditional medicinal knowledge, we made an attempt through molecular docking analysis to explore the phytochemical constituents of three most commonly used Indian herbs in ‘steam inhalation therapy’ against well recognized viral receptor proteins. RESULTS: A total of 57 phytochemicals were scrutinized virtually against four structural protein targets of SARS-CoV-2 viz. 3CL(pro), ACE-2, spike glycoprotein and RdRp. Providentially, two bioactives from each of the three plants i.e. apigenin-o-7-glucuronide and ellagic acid from Eucalyptus globulus; eudesmol and viridiflorene from Vitex negundo and; vasicolinone and anisotine from Justicia adhatoda were identified to be the best hit lead molecules based on interaction energies, conventional hydrogen bonding numbers and other non-covalent interactions. On comparison with the known SARS-CoV-2 protease inhibitor –lopinavir and RdRp inhibitor –remdesivir, apigenin-o-7-glucuronide was found to be a phenomenal inhibitor of both protease and polymerase, as it strongly interacts with their active sites and exhibited remarkably high binding affinity. Furthermore, in silico drug-likeness and ADMET prediction analyses clearly evidenced the usability of the identified bioactives to develop as drug against COVID-19. CONCLUSION: Overall, the data of the present study exemplifies that the phytochemicals from selected traditional herbs having significance in steam inhalation therapy would be promising in combating COVID-19. |
format | Online Article Text |
id | pubmed-7780060 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Elsevier Ltd. |
record_format | MEDLINE/PubMed |
spelling | pubmed-77800602021-01-04 Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study Gowrishankar, Shanmugaraj Muthumanickam, Sankar Kamaladevi, Arumugam Karthika, Chandrasekar Jothi, Ravi Boomi, Pandi Maniazhagu, Dharuman Pandian, Shunmugiah Karutha Food Chem Toxicol Article BACKGROUND: COVID-19, the presently prevailing global public health emergency has culminated in international instability in economy. This unprecedented pandemic outbreak pressingly necessitated the trans-disciplinary approach in developing novel/new anti-COVID-19 drugs especially, small molecule inhibitors targeting the seminal proteins of viral etiological agent, SARS-CoV-2. METHODS: Based on the traditional medicinal knowledge, we made an attempt through molecular docking analysis to explore the phytochemical constituents of three most commonly used Indian herbs in ‘steam inhalation therapy’ against well recognized viral receptor proteins. RESULTS: A total of 57 phytochemicals were scrutinized virtually against four structural protein targets of SARS-CoV-2 viz. 3CL(pro), ACE-2, spike glycoprotein and RdRp. Providentially, two bioactives from each of the three plants i.e. apigenin-o-7-glucuronide and ellagic acid from Eucalyptus globulus; eudesmol and viridiflorene from Vitex negundo and; vasicolinone and anisotine from Justicia adhatoda were identified to be the best hit lead molecules based on interaction energies, conventional hydrogen bonding numbers and other non-covalent interactions. On comparison with the known SARS-CoV-2 protease inhibitor –lopinavir and RdRp inhibitor –remdesivir, apigenin-o-7-glucuronide was found to be a phenomenal inhibitor of both protease and polymerase, as it strongly interacts with their active sites and exhibited remarkably high binding affinity. Furthermore, in silico drug-likeness and ADMET prediction analyses clearly evidenced the usability of the identified bioactives to develop as drug against COVID-19. CONCLUSION: Overall, the data of the present study exemplifies that the phytochemicals from selected traditional herbs having significance in steam inhalation therapy would be promising in combating COVID-19. Elsevier Ltd. 2021-02 2021-01-04 /pmc/articles/PMC7780060/ /pubmed/33412235 http://dx.doi.org/10.1016/j.fct.2020.111966 Text en © 2020 Elsevier Ltd. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active. |
spellingShingle | Article Gowrishankar, Shanmugaraj Muthumanickam, Sankar Kamaladevi, Arumugam Karthika, Chandrasekar Jothi, Ravi Boomi, Pandi Maniazhagu, Dharuman Pandian, Shunmugiah Karutha Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title | Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title_full | Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title_fullStr | Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title_full_unstemmed | Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title_short | Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19 – An in silico study |
title_sort | promising phytochemicals of traditional indian herbal steam inhalation therapy to combat covid-19 – an in silico study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7780060/ https://www.ncbi.nlm.nih.gov/pubmed/33412235 http://dx.doi.org/10.1016/j.fct.2020.111966 |
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