Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics
Fungi are recognized as luxuriant metabolic artists that generate propitious biometabolites. Historically, fungal metabolites have largely been investigated as leads for various therapeutic agents. Chaetomugilins and the closely related chaetoviridins are fungal metabolites, and each has an oxygenat...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-01-01
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| Series: | Journal of Fungi |
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| Online Access: | https://www.mdpi.com/2309-608X/8/2/127 |
| _version_ | 1797478890510221312 |
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| author | Abdelsattar M. Omar Gamal A. Mohamed Sabrin R. M. Ibrahim |
| author_facet | Abdelsattar M. Omar Gamal A. Mohamed Sabrin R. M. Ibrahim |
| author_sort | Abdelsattar M. Omar |
| collection | DOAJ |
| description | Fungi are recognized as luxuriant metabolic artists that generate propitious biometabolites. Historically, fungal metabolites have largely been investigated as leads for various therapeutic agents. Chaetomugilins and the closely related chaetoviridins are fungal metabolites, and each has an oxygenated bicyclic pyranoquinone core. They are mainly produced by various Chaetomaceae species. These metabolites display unique chemical features and diversified bioactivities. The current review gives an overview of research about fungal chaetomugilins and chaetoviridins regarding their structures, separation, characterization, biosynthesis, and bioactivities. Additionally, their antiviral potential towards the SARS-CoV-2 protease was evaluated using docking studies and molecular dynamics (MD) simulations. We report on the docking and predictive binding energy estimations using reported crystal structures of the main protease (PDB ID: 6M2N, 6W81, and 7K0f) at variable resolutions—i.e., 2.20, 1.55, and 1.65 Å, respectively. Chaetovirdin D (<b>43</b>) exhibited highly negative docking scores of −7.944, −8.141, and −6.615 kcal/mol, when complexed with 6M2N, 6W81, and 7K0f, respectively. The reference inhibitors exhibited the following scores: −5.377, −6.995, and −8.159 kcal/mol, when complexed with 6M2N, 6W81, and 7K0f, respectively. By using molecular dynamics simulations, chaetovirdin D’s stability in complexes with the viral protease was analyzed, and it was found to be stable over the course of 100 ns. |
| first_indexed | 2024-03-09T21:38:03Z |
| format | Article |
| id | doaj.art-357c9ca4372e4e9d992180e9b215e80a |
| institution | Directory Open Access Journal |
| issn | 2309-608X |
| language | English |
| last_indexed | 2024-03-09T21:38:03Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Journal of Fungi |
| spelling | doaj.art-357c9ca4372e4e9d992180e9b215e80a2023-11-23T20:37:15ZengMDPI AGJournal of Fungi2309-608X2022-01-018212710.3390/jof8020127Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular DynamicsAbdelsattar M. Omar0Gamal A. Mohamed1Sabrin R. M. Ibrahim2Department of Pharmaceutical Chemistry, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi ArabiaDepartment of Natural Products and Alternative Medicine, Faculty of Pharmacy, King Abdulaziz University, Jeddah 21589, Saudi ArabiaDepartment of Chemistry, Preparatory Year Program, Batterjee Medical College, Jeddah 21442, Saudi ArabiaFungi are recognized as luxuriant metabolic artists that generate propitious biometabolites. Historically, fungal metabolites have largely been investigated as leads for various therapeutic agents. Chaetomugilins and the closely related chaetoviridins are fungal metabolites, and each has an oxygenated bicyclic pyranoquinone core. They are mainly produced by various Chaetomaceae species. These metabolites display unique chemical features and diversified bioactivities. The current review gives an overview of research about fungal chaetomugilins and chaetoviridins regarding their structures, separation, characterization, biosynthesis, and bioactivities. Additionally, their antiviral potential towards the SARS-CoV-2 protease was evaluated using docking studies and molecular dynamics (MD) simulations. We report on the docking and predictive binding energy estimations using reported crystal structures of the main protease (PDB ID: 6M2N, 6W81, and 7K0f) at variable resolutions—i.e., 2.20, 1.55, and 1.65 Å, respectively. Chaetovirdin D (<b>43</b>) exhibited highly negative docking scores of −7.944, −8.141, and −6.615 kcal/mol, when complexed with 6M2N, 6W81, and 7K0f, respectively. The reference inhibitors exhibited the following scores: −5.377, −6.995, and −8.159 kcal/mol, when complexed with 6M2N, 6W81, and 7K0f, respectively. By using molecular dynamics simulations, chaetovirdin D’s stability in complexes with the viral protease was analyzed, and it was found to be stable over the course of 100 ns.https://www.mdpi.com/2309-608X/8/2/127chaetomugilinschaetoviridinsfungiChaetomaceaecharacterizationbioactivities |
| spellingShingle | Abdelsattar M. Omar Gamal A. Mohamed Sabrin R. M. Ibrahim Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics Journal of Fungi chaetomugilins chaetoviridins fungi Chaetomaceae characterization bioactivities |
| title | Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics |
| title_full | Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics |
| title_fullStr | Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics |
| title_full_unstemmed | Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics |
| title_short | Chaetomugilins and Chaetoviridins—Promising Natural Metabolites: Structures, Separation, Characterization, Biosynthesis, Bioactivities, Molecular Docking, and Molecular Dynamics |
| title_sort | chaetomugilins and chaetoviridins promising natural metabolites structures separation characterization biosynthesis bioactivities molecular docking and molecular dynamics |
| topic | chaetomugilins chaetoviridins fungi Chaetomaceae characterization bioactivities |
| url | https://www.mdpi.com/2309-608X/8/2/127 |
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