In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19
Abstract The therapeutics of COVID‐2 was significantly obtained from nutraceutical approaches based on traditional knowledges and long practices. The current study was aimed to investigate antiviral potential of small molecule phytochemicals of seeds of Nelumbo nucifera against the SARS‐CoV‐2 protei...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2023-03-01
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| Series: | Food Frontiers |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/fft2.202 |
| _version_ | 1797859190942728192 |
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| author | Saya Tyagi Anuradha Shukla Heera Ram Anil Panwar Roshan Kumar Rashmi Tripathi |
| author_facet | Saya Tyagi Anuradha Shukla Heera Ram Anil Panwar Roshan Kumar Rashmi Tripathi |
| author_sort | Saya Tyagi |
| collection | DOAJ |
| description | Abstract The therapeutics of COVID‐2 was significantly obtained from nutraceutical approaches based on traditional knowledges and long practices. The current study was aimed to investigate antiviral potential of small molecule phytochemicals of seeds of Nelumbo nucifera against the SARS‐CoV‐2 proteins. GC–MS analysis resulted in identifying 12 dominating small molecule phytocompounds from the seed extracts of the N. nucifera. Further, we selected RNA‐dependent RNA polymerases (RdRps), spike protein, and M protein of SARS‐CoV‐2 as antiviral targets and performed in silico analyses, including protein docking (ligands), ADMET predictions, and molecular dynamics (MD). The studies revealed that the molecular interactions (protein–ligands) of three target proteins, namely, RdRp, spike protein, and M‐protein, have significant binding energies with three different substrates, namely, 1‐(8′‐methylquinolin‐2′‐yl)‐2,3,4‐tri(methoxycarbonyl)‐6‐(1″,2″‐di(methoxycarbonyl)vinyloxy)benzene (binding energy −5.84 kcal/mol) 2(1H)‐pyrimidinone, 5‐chloro‐4,6‐diphenyl (binding energy −6.60 kcal/mol), and nickel, [2,8,12,18‐tetraethyl‐3,7,13,17‐tetramethyl‐21H,23H‐porphinato(2‐)‐N21,N22,N23,N24]‐, (SP‐4‐1) (binding energy −7.02 kcal/mol), respectively. The ADMET predictions show significant pharmacokinetic profiles of the druggability of the three compounds of different targets. The pharmacokinetic activities critical to predicting stages of the drug development process are gastrointestinal absorption and brain access. The MD simulation showed that the systems were stable, referring to them as a potentially effective treatment for SARS‐CoV‐2. Therefore, a possible initiative has been taken to evaluate three potent small molecules of antiviral phytocompounds made from typically edible N. nucifera seed to support the nutraceutical approach to COVID‐19 therapeutics. |
| first_indexed | 2024-04-09T21:25:26Z |
| format | Article |
| id | doaj.art-f030577d35f643ff99099a962f02f3c6 |
| institution | Directory Open Access Journal |
| issn | 2643-8429 |
| language | English |
| last_indexed | 2024-04-09T21:25:26Z |
| publishDate | 2023-03-01 |
| publisher | Wiley |
| record_format | Article |
| series | Food Frontiers |
| spelling | doaj.art-f030577d35f643ff99099a962f02f3c62023-03-27T16:55:06ZengWileyFood Frontiers2643-84292023-03-014136839310.1002/fft2.202In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19Saya Tyagi0Anuradha Shukla1Heera Ram2Anil Panwar3Roshan Kumar4Rashmi Tripathi5Department of Bioscience and Biotechnology Banasthali Vidyapith Banasthali Rajasthan IndiaDepartment of Bioscience and Biotechnology Banasthali Vidyapith Banasthali Rajasthan IndiaDepartment of Zoology Jai Narain Vyas University Jodhpur Rajasthan IndiaDepartment of Bioinformatics and Computational Biology CCS Haryana Agricultural University Hisar Haryana IndiaDepartment of Zoology Magadh University Bodh Gaya Bihar IndiaDepartment of Bioscience and Biotechnology Banasthali Vidyapith Banasthali Rajasthan IndiaAbstract The therapeutics of COVID‐2 was significantly obtained from nutraceutical approaches based on traditional knowledges and long practices. The current study was aimed to investigate antiviral potential of small molecule phytochemicals of seeds of Nelumbo nucifera against the SARS‐CoV‐2 proteins. GC–MS analysis resulted in identifying 12 dominating small molecule phytocompounds from the seed extracts of the N. nucifera. Further, we selected RNA‐dependent RNA polymerases (RdRps), spike protein, and M protein of SARS‐CoV‐2 as antiviral targets and performed in silico analyses, including protein docking (ligands), ADMET predictions, and molecular dynamics (MD). The studies revealed that the molecular interactions (protein–ligands) of three target proteins, namely, RdRp, spike protein, and M‐protein, have significant binding energies with three different substrates, namely, 1‐(8′‐methylquinolin‐2′‐yl)‐2,3,4‐tri(methoxycarbonyl)‐6‐(1″,2″‐di(methoxycarbonyl)vinyloxy)benzene (binding energy −5.84 kcal/mol) 2(1H)‐pyrimidinone, 5‐chloro‐4,6‐diphenyl (binding energy −6.60 kcal/mol), and nickel, [2,8,12,18‐tetraethyl‐3,7,13,17‐tetramethyl‐21H,23H‐porphinato(2‐)‐N21,N22,N23,N24]‐, (SP‐4‐1) (binding energy −7.02 kcal/mol), respectively. The ADMET predictions show significant pharmacokinetic profiles of the druggability of the three compounds of different targets. The pharmacokinetic activities critical to predicting stages of the drug development process are gastrointestinal absorption and brain access. The MD simulation showed that the systems were stable, referring to them as a potentially effective treatment for SARS‐CoV‐2. Therefore, a possible initiative has been taken to evaluate three potent small molecules of antiviral phytocompounds made from typically edible N. nucifera seed to support the nutraceutical approach to COVID‐19 therapeutics.https://doi.org/10.1002/fft2.202ADMETBOILED EggMD stimulationN. nuciferaSARS‐CoV‐2 |
| spellingShingle | Saya Tyagi Anuradha Shukla Heera Ram Anil Panwar Roshan Kumar Rashmi Tripathi In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 Food Frontiers ADMET BOILED Egg MD stimulation N. nucifera SARS‐CoV‐2 |
| title | In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 |
| title_full | In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 |
| title_fullStr | In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 |
| title_full_unstemmed | In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 |
| title_short | In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19 |
| title_sort | in silico investigations of the multi targeted antiviral potential of small molecule phytochemicals of nelumbo nucifera gaertn seed extracts against sars cov 2 for therapeutics of covid 19 |
| topic | ADMET BOILED Egg MD stimulation N. nucifera SARS‐CoV‐2 |
| url | https://doi.org/10.1002/fft2.202 |
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