Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling
Cannabinoid and stilbenoid compounds derived from Cannabis sativa were screened against eight specific fungal protein targets to identify potential antifungal agents. The proteins investigated included Glycosylphosphatidylinositol (GPI), Enolase, Mannitol-2-dehydrogenase, GMP synthase, Dihydroorotat...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2025-01-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2024.1515424/full |
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| author | Kevser Kübra Kırboğa Aman Karim Ecir Uğur Küçüksille Mithun Rudrapal Johra Khan Raghu Ram Achar Ekaterina Silina Natalia Manturova Victor Stupin |
| author_facet | Kevser Kübra Kırboğa Aman Karim Ecir Uğur Küçüksille Mithun Rudrapal Johra Khan Raghu Ram Achar Ekaterina Silina Natalia Manturova Victor Stupin |
| author_sort | Kevser Kübra Kırboğa |
| collection | DOAJ |
| description | Cannabinoid and stilbenoid compounds derived from Cannabis sativa were screened against eight specific fungal protein targets to identify potential antifungal agents. The proteins investigated included Glycosylphosphatidylinositol (GPI), Enolase, Mannitol-2-dehydrogenase, GMP synthase, Dihydroorotate dehydrogenase (DHODH), Heat shock protein 90 homolog (Hsp90), Chitin Synthase 2 (CaChs2), and Mannitol-1-phosphate 5-dehydrogenase (M1P5DH), all of which play crucial roles in fungal survival and pathogenicity. This research evaluates the binding affinities and interaction profiles of selected cannabinoids and stilbenoids with these eight proteins using molecular docking and molecular dynamics simulations. The ligands with the highest binding affinities were identified, and their pharmacokinetic profiles were analyzed using ADMET analysis. The results indicate that GMP synthase exhibited the highest binding affinity with Cannabistilbene I (−9.1 kcal/mol), suggesting hydrophobic solid interactions and multiple hydrogen bonds. Similarly, Chitin Synthase 2 demonstrated significant binding with Cannabistilbene I (−9.1 kcal/mol). In contrast, ligands such as Cannabinolic acid and 8-hydroxycannabinolic acid exhibited moderate binding affinities, underscoring the variability in interaction strengths among different proteins. Despite promising in silico results, experimental validation is necessary to confirm therapeutic potential. This research lays a crucial foundation for future studies, emphasizing the importance of evaluating binding affinities, pharmacokinetic properties, and multi-target interactions to identify promising antifungal agents. |
| format | Article |
| id | doaj-art-5adcfa6412084fcbadab4fcb157235b9 |
| institution | Kabale University |
| issn | 2296-2646 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj-art-5adcfa6412084fcbadab4fcb157235b92025-01-06T06:59:20ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-01-011210.3389/fchem.2024.15154241515424Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profilingKevser Kübra Kırboğa0Aman Karim1Ecir Uğur Küçüksille2Mithun Rudrapal3Johra Khan4Raghu Ram Achar5Ekaterina Silina6Natalia Manturova7Victor Stupin8Faculty of Engineering, Department of Bioengineering, Bilecik Şeyh Edebali University, Bilecik, TürkiyeFaculty of Multidisciplinary Studies, Department of Biological Sciences, National University of Medical Sciences, Rawalpindi, PakistanFaculty of Engineering, Department of Computer Engineering, Isparta Suleyman Demirel University, Isparta, TürkiyeDepartment of Pharmaceutical Sciences, School of Biotechnology and Pharmaceutical Sciences, Vignan’s Foundation for Science, Technology and Research, Guntur, IndiaDepartment of Medical Laboratory Sciences, College of Applied Medical Sciences, Majmaah University, Al Majmaah, Saudi ArabiaDivision of Biochemistry, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, IndiaInstitute of Digital Biodesign and Modeling of Living Systems, I. M. Sechenov First Moscow State Medical University (Sechenov University), Moscow, RussiaDepartment of Surgery, Pirogov Russian National Research Medical University, Moscow, RussiaDepartment of Surgery, Pirogov Russian National Research Medical University, Moscow, RussiaCannabinoid and stilbenoid compounds derived from Cannabis sativa were screened against eight specific fungal protein targets to identify potential antifungal agents. The proteins investigated included Glycosylphosphatidylinositol (GPI), Enolase, Mannitol-2-dehydrogenase, GMP synthase, Dihydroorotate dehydrogenase (DHODH), Heat shock protein 90 homolog (Hsp90), Chitin Synthase 2 (CaChs2), and Mannitol-1-phosphate 5-dehydrogenase (M1P5DH), all of which play crucial roles in fungal survival and pathogenicity. This research evaluates the binding affinities and interaction profiles of selected cannabinoids and stilbenoids with these eight proteins using molecular docking and molecular dynamics simulations. The ligands with the highest binding affinities were identified, and their pharmacokinetic profiles were analyzed using ADMET analysis. The results indicate that GMP synthase exhibited the highest binding affinity with Cannabistilbene I (−9.1 kcal/mol), suggesting hydrophobic solid interactions and multiple hydrogen bonds. Similarly, Chitin Synthase 2 demonstrated significant binding with Cannabistilbene I (−9.1 kcal/mol). In contrast, ligands such as Cannabinolic acid and 8-hydroxycannabinolic acid exhibited moderate binding affinities, underscoring the variability in interaction strengths among different proteins. Despite promising in silico results, experimental validation is necessary to confirm therapeutic potential. This research lays a crucial foundation for future studies, emphasizing the importance of evaluating binding affinities, pharmacokinetic properties, and multi-target interactions to identify promising antifungal agents.https://www.frontiersin.org/articles/10.3389/fchem.2024.1515424/fullcannabinoidsstilbenoidsantifungal agentsmolecular dockingmolecular dynamics simulationCannabis sativa |
| spellingShingle | Kevser Kübra Kırboğa Aman Karim Ecir Uğur Küçüksille Mithun Rudrapal Johra Khan Raghu Ram Achar Ekaterina Silina Natalia Manturova Victor Stupin Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling Frontiers in Chemistry cannabinoids stilbenoids antifungal agents molecular docking molecular dynamics simulation Cannabis sativa |
| title | Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| title_full | Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| title_fullStr | Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| title_full_unstemmed | Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| title_short | Exploring the antifungal potential of Cannabis sativa-derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| title_sort | exploring the antifungal potential of cannabis sativa derived stilbenoids and cannabinoids against novel targets through in silico protein interaction profiling |
| topic | cannabinoids stilbenoids antifungal agents molecular docking molecular dynamics simulation Cannabis sativa |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2024.1515424/full |
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