Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19
The continuous spread and evolution of the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), and the rapid surge in infection cases in the coronavirus disease 2019 (COVID‐19) evoke a dire need for effective therapeutics. In this study, we explored the inhibitory potential of a library...
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| Формат: | Стаття |
| Мова: | Англійська |
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Wiley Periodicals LLC
2025
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| Онлайн доступ: | https://repository.auw.edu.bd/handle/123456789/777 |
| _version_ | 1857448904168046592 |
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| author | Roy, Ayan |
| author_facet | Roy, Ayan |
| author_sort | Roy, Ayan |
| collection | institutional Repository |
| description | The continuous spread and evolution of the severe acute respiratory syndrome
coronavirus 2 (SARS‐CoV‐2), and the rapid surge in infection cases in the
coronavirus disease 2019 (COVID‐19) evoke a dire need for effective
therapeutics. In this study, we explored the inhibitory potential of a library
of 605 phytocompounds, selected from Indian medicinal plants with reported
antiviral and anti‐inflammatory activities, against the receptor‐binding
domain of spike proteins of the SARS‐CoV‐2 wild‐type and the variants of
concern, including variants B.1.1.7 (Alpha), B.1.351 (Beta), P.1 (Gamma),
B.1.617.2 (Delta), and B.1.1.529 (Omicron). Our approach was based on
extensive molecular docking, assessment of drug‐likeness, and robust
molecular dynamics simulations. We also identified promising inhibitory
candidates against the host (human) proteins associated with SARS‐CoV‐2 spike activation and attachment, namely, ACE2 receptor, proteases TMPRSS2
and CTSL, and the endocytic regulator AAK1. In addition, we screened
promising inhibitory compounds against the human proinflammatory
cytokines‐ IL‐6, IL‐1β, TNF‐α, and IFN‐γ, that are associated with the adverse
cytokine storm in COVID‐19 patients. Our analysis returned an encouraging
list of promising inhibitory candidates that includes: abietatriene against the
spike proteins of the SARS‐CoV‐2 wild‐type and the variants of concern;
taraxerol against the human ACE2, CTSL and TNF‐α; β‐amyrin against the
human TMPRSS2; cynaroside against the human AAK1 and IL‐1β; and
friedelin against the human IL‐6 and IFN‐γ. Our findings provide substantial
evidence for the inhibitory potential of these compounds and encourage
further in vitro and in vivo studies to validate their use as safe and effective
therapeutics against COVID‐19. |
| format | Article |
| id | 123456789-777 |
| institution | Asian University for Women |
| language | English |
| publishDate | 2025 |
| publisher | Wiley Periodicals LLC |
| record_format | dspace |
| spelling | 123456789-7772026-02-18T06:15:05Z Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 Roy, Ayan cell‐entry process, cytokine storm, molecular docking, molecular dynamics simulations, phytocompounds, SARS‐CoV‐2 spike protein, variants of concern The continuous spread and evolution of the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2), and the rapid surge in infection cases in the coronavirus disease 2019 (COVID‐19) evoke a dire need for effective therapeutics. In this study, we explored the inhibitory potential of a library of 605 phytocompounds, selected from Indian medicinal plants with reported antiviral and anti‐inflammatory activities, against the receptor‐binding domain of spike proteins of the SARS‐CoV‐2 wild‐type and the variants of concern, including variants B.1.1.7 (Alpha), B.1.351 (Beta), P.1 (Gamma), B.1.617.2 (Delta), and B.1.1.529 (Omicron). Our approach was based on extensive molecular docking, assessment of drug‐likeness, and robust molecular dynamics simulations. We also identified promising inhibitory candidates against the host (human) proteins associated with SARS‐CoV‐2 spike activation and attachment, namely, ACE2 receptor, proteases TMPRSS2 and CTSL, and the endocytic regulator AAK1. In addition, we screened promising inhibitory compounds against the human proinflammatory cytokines‐ IL‐6, IL‐1β, TNF‐α, and IFN‐γ, that are associated with the adverse cytokine storm in COVID‐19 patients. Our analysis returned an encouraging list of promising inhibitory candidates that includes: abietatriene against the spike proteins of the SARS‐CoV‐2 wild‐type and the variants of concern; taraxerol against the human ACE2, CTSL and TNF‐α; β‐amyrin against the human TMPRSS2; cynaroside against the human AAK1 and IL‐1β; and friedelin against the human IL‐6 and IFN‐γ. Our findings provide substantial evidence for the inhibitory potential of these compounds and encourage further in vitro and in vivo studies to validate their use as safe and effective therapeutics against COVID‐19. 2025-07-24T07:32:29Z 2025-07-24T07:32:29Z 2022 Article https://repository.auw.edu.bd/handle/123456789/777 en application/pdf Wiley Periodicals LLC |
| spellingShingle | cell‐entry process, cytokine storm, molecular docking, molecular dynamics simulations, phytocompounds, SARS‐CoV‐2 spike protein, variants of concern Roy, Ayan Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title | Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title_full | Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title_fullStr | Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title_full_unstemmed | Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title_short | Computational profiling of natural compounds as promising inhibitors against the spike proteins of SARS‐CoV‐2 wild‐type and the variants of concern, viral cell‐entry process, and cytokine storm in COVID‐19 |
| title_sort | computational profiling of natural compounds as promising inhibitors against the spike proteins of sars cov 2 wild type and the variants of concern viral cell entry process and cytokine storm in covid 19 |
| topic | cell‐entry process, cytokine storm, molecular docking, molecular dynamics simulations, phytocompounds, SARS‐CoV‐2 spike protein, variants of concern |
| url | https://repository.auw.edu.bd/handle/123456789/777 |
| work_keys_str_mv | AT royayan computationalprofilingofnaturalcompoundsaspromisinginhibitorsagainstthespikeproteinsofsarscov2wildtypeandthevariantsofconcernviralcellentryprocessandcytokinestormincovid19 |