Promising phytochemicals of traditional Himalayan medicinal plants against putative replication and transmission targets of SARS-CoV-2 by computational investigation.
IR@CFTRI: CSIR-Central Food Technological Research Institute, Mysore
View Archive Info| Field | Value | |
| Relation |
http://ir.cftri.res.in/14869/
https://doi.org/10.1016/j.compbiomed.2021.104383 |
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| Title |
Promising phytochemicals of traditional Himalayan medicinal plants
against putative replication and transmission targets of SARS-CoV-2 by
computational investigation.
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| Creator |
Natesh, Jagadish
Priya, Mondal Bhavjot, Kaur Abdul Salam, Abdul Ajees Kasilingam, Srikaa Meeran, Syed Musthapa |
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| Subject |
18 Phytochemistry
04 Medicinal Plants |
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| Description |
Background: Identification and repurposing of therapeutic and preventive strategies against COVID-19 are rapidly
undergoing. Several medicinal plants from the Himalayan region have been traditionally used to treat various
human disorders. Thus, in our current study, we intended to explore the potential ability of Himalayan medicinal
plant (HMP) bioactives against COVID-19 using computational investigations.
Methods: Molecular docking was performed against six crucial targets involved in the replication and transmission
of SARS-CoV-2. About forty-two HMP bioactives were analyzed against these targets for their binding
energy, molecular interactions, inhibition constant, and biological pathway enrichment analysis. Pharmacological
properties and potential biological functions of HMP bioactives were predicted using the ADMETlab and
PASS webserver respectively.
Results: Our current investigation has demonstrated that the bioactives of HMPs potentially act against COVID-
19. Docking results showed that several HMP bioactives had a superior binding affinity with SARS-CoV-2
essential targets like 3CLpro, PLpro, RdRp, helicase, spike protein, and human ACE2. Based on the binding energies,
several bioactives were selected and analyzed for pathway enrichment studies. We have found that
selected HMP bioactives may have a role in regulating immune and apoptotic pathways. Furthermore, these
selected HMP bioactives have shown lower toxicity with pleiotropic biological activities, including anti-viral
activities in predicting activity spectra for substances.
Conclusions: Current study results can explore the possibility of HMPs as therapeutic agents against COVID-19.
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| Date |
2021
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| Type |
Article
PeerReviewed |
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| Format |
pdf
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| Language |
en
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| Identifier |
http://ir.cftri.res.in/14869/1/Computers%20in%20Biology%20and%20Medicine%20133%20%282021%29%20104383.pdf
Natesh, Jagadish and Priya, Mondal and Bhavjot, Kaur and Abdul Salam, Abdul Ajees and Kasilingam, Srikaa and Meeran, Syed Musthapa (2021) Promising phytochemicals of traditional Himalayan medicinal plants against putative replication and transmission targets of SARS-CoV-2 by computational investigation. Computers in Biology and Medicine, 133. p. 104383. |
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