Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis
A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-asso- ciat...
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| Format: | Article |
| Idioma: | anglès |
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Taylor & Francis
2025
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| Accés en línia: | https://repository.auw.edu.bd/handle/123456789/753 |
| _version_ | 1857448925507616768 |
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| author | Roy, Ayan |
| author_facet | Roy, Ayan |
| author_sort | Roy, Ayan |
| collection | institutional Repository |
| description | A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative
agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been
severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-asso-
ciated pathologies. In the present research endeavour the inhibitory prospects of cyanobacterial
metabolites were assessed at the active binding pockets of the two vital SARS-CoV-2 proteases
namely, main protease (Mpro) and the papain-like protease (PLpro) that proteolytically process viral pol-
yproteins and facilitate viral replication, employing an in silico molecular interaction-based approach. It
was evident from our analysis based on the binding energy scores that the metabolites cylindrosper-
mopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolypor-
phin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 Mpro. The
compounds cryptophycin 1, cryptophycin 52 and deoxycylindrospermopsin were observed to display
encouraging binding energy scores with the PLpro of SARS-CoV-2. Subsequent estimation of physico-
chemical properties and potential toxicity of the metabolites followed by robust molecular dynamics
simulations and analysis of MM-PBSA energy scoring function established deoxycylindrospermopsin as
the most promising inhibitory candidate against both SARS-CoV-2 proteases. Present research findings
bestow ample scopes to further exploit the potential of deoxycylindrospermopsin as a successful
inhibitor of SARS-CoV-2 in vitro and in vivo and pave the foundation for the development of novel
effective therapeutics against COVID-19. |
| format | Article |
| id | 123456789-753 |
| institution | Asian University for Women |
| language | English |
| publishDate | 2025 |
| publisher | Taylor & Francis |
| record_format | dspace |
| spelling | 123456789-7532026-02-18T06:15:05Z Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis Roy, Ayan SARS-CoV-2; cyanobacterial metabolites; molecular docking; drug-likeness; molecular dynamics simulations; MM-PBSA; deoxycylindrospermopsin A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-asso- ciated pathologies. In the present research endeavour the inhibitory prospects of cyanobacterial metabolites were assessed at the active binding pockets of the two vital SARS-CoV-2 proteases namely, main protease (Mpro) and the papain-like protease (PLpro) that proteolytically process viral pol- yproteins and facilitate viral replication, employing an in silico molecular interaction-based approach. It was evident from our analysis based on the binding energy scores that the metabolites cylindrosper- mopsin, deoxycylindrospermopsin, carrageenan, cryptophycin 52, eucapsitrione, tjipanazole, tolypor- phin and apratoxin A exhibited promising inhibitory potential against the SARS-CoV-2 Mpro. The compounds cryptophycin 1, cryptophycin 52 and deoxycylindrospermopsin were observed to display encouraging binding energy scores with the PLpro of SARS-CoV-2. Subsequent estimation of physico- chemical properties and potential toxicity of the metabolites followed by robust molecular dynamics simulations and analysis of MM-PBSA energy scoring function established deoxycylindrospermopsin as the most promising inhibitory candidate against both SARS-CoV-2 proteases. Present research findings bestow ample scopes to further exploit the potential of deoxycylindrospermopsin as a successful inhibitor of SARS-CoV-2 in vitro and in vivo and pave the foundation for the development of novel effective therapeutics against COVID-19. 2025-07-22T06:06:28Z 2025-07-22T06:06:28Z 2020 Article https://repository.auw.edu.bd/handle/123456789/753 en application/pdf Taylor & Francis |
| spellingShingle | SARS-CoV-2; cyanobacterial metabolites; molecular docking; drug-likeness; molecular dynamics simulations; MM-PBSA; deoxycylindrospermopsin Roy, Ayan Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title | Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title_full | Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title_fullStr | Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title_full_unstemmed | Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title_short | Cyanobacterial metabolites as promising drug leads against the Mpro and PLpro of SARS-CoV-2: an in silico analysis |
| title_sort | cyanobacterial metabolites as promising drug leads against the mpro and plpro of sars cov 2 an in silico analysis |
| topic | SARS-CoV-2; cyanobacterial metabolites; molecular docking; drug-likeness; molecular dynamics simulations; MM-PBSA; deoxycylindrospermopsin |
| url | https://repository.auw.edu.bd/handle/123456789/753 |
| work_keys_str_mv | AT royayan cyanobacterialmetabolitesaspromisingdrugleadsagainstthemproandplproofsarscov2aninsilicoanalysis |