Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection.
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Title |
Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection.
Not Available |
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Creator |
Dharmashekara C
Pradeep S Prasad SK Jain AS Syed A Shiva Prasad K Patil SS Beelagi MS Srinivasa C Shivamallu C |
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Subject |
Covid-19
Phytochemicals Molecular docking Trigoneoside Fenugreek |
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Description |
Not Available
The outbreak of novel coronavirus strain (Covid-19) with a high pandemic threat has predict grave public health and economic concerns. This virus, originating from the Wuhan region in China has spread worldwide affecting millions with no registered persuasive targeted therapy. In this paper, we analyze the three important proteins encoded by the virus, envelope protein 5 × 29, RNA binding nucleocapsid protein 1SSK, and spike glycoprotein 6ACD, for an effective virion accumulation, and remdesivir was the first drug approved by the FDA and EMA for the treatment of COVID-19 cases that require hospitalization, there is still much controversy about its efficacy and also an alternative for novel phytochemicals, deoxynojirimycin, trigoneoside IB, and octanoic acid. The in-silico evaluations were conducted using the PyRx virtual screening tools which lead to the target based on high binding affinity. Trigoneoside IB, derived from Trigonella foenum-graecum (Fenugreek), showed the highest binding affinity and stable interaction with the amino acid residues present in active sites of Covid-19 proteins. Meanwhile, the other two compounds derived from Morus alba (Mulberry) and Morinda citrifolia (Noni), as well as the anti-HIV remdesivir drug exhibited good binding affinity and favorable ADME properties. Thereby offering scope for validation of the new therapeutic components for their in vitro and in vivo efficacy against the Covid-19 proteins. Not Available |
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Date |
2022-04-18T09:26:59Z
2022-04-18T09:26:59Z 2021-05-11 |
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Type |
Research Paper
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Identifier |
Dharmashekara C, Pradeep S, Prasad SK, Jain AS, Syed A, Shiva Prasad K, Patil SS, Beelagi MS, Srinivasa C. and Shivamallu C (2021). Virtual screening of potential phyto-candidates as therapeutic leads against SARS-CoV-2 infection. Environmental Challenges (Elsevier), 4: 100136. https://doi.org/10.1016/j.envc.2021.100136
2667-0100 http://krishi.icar.gov.in/jspui/handle/123456789/71577 |
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Language |
English
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Relation |
Not Available;
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Publisher |
Elsevier Publishing
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