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ORIGINAL RESEARCH article

Front. Chem.
Sec. Medicinal and Pharmaceutical Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1515424
This article is part of the Research Topic Beyond Borders: Exploring Diverse Roles of Heterocyclic Compounds in Combatting Infections and Cancer View all 10 articles

Exploring the Antifungal Potential of Cannabis Sativa-Derived Stilbenoids and Cannabinoids Against Novel Targets through In Silico Protein Interaction Profiling

Provisionally accepted
Kevser Kübra Kırboğa Kevser Kübra Kırboğa 1,2*Aman Karim Aman Karim 3*Ecir Ugur Küçüksille Ecir Ugur Küçüksille 4Mithun Rudrapal Mithun Rudrapal 5*Johra Khan Johra Khan 6Raghu Ram Achar Raghu Ram Achar 7Ekaterina Silina Ekaterina Silina 8Natalia Manturova Natalia Manturova 9Victor Stupin Victor Stupin 9
  • 1 Bilecik Şeyh Edebali University, Bilecik, Türkiye
  • 2 Department of Bioengineering, Faculty of Engineering, Bilecik Şeyh Edebali University, Gülümbe, Bilecik, Türkiye
  • 3 National University of Medical Sciences, Faculty of Multidisciplinary Studies, Department of Biological Sciences, Abid Majeed Road, 44000, Rawalpindi, Pakistan
  • 4 Süleyman Demirel University, Isparta, Isparta, Türkiye
  • 5 Vignan's Foundation for Science, Technology and Research, Guntur, Andhra Pradesh, India
  • 6 Majmaah University, Al Majma'ah, Riyadh, Saudi Arabia
  • 7 Department of Biochemistry, JSS Medical College & Hospital, JSS Academy of Higher Education and Research, Mysuru, Karnataka, India
  • 8 I.M. Sechenov First Moscow State Medical University, Moscow, Moscow Oblast, Russia
  • 9 Pirogov Russian National Research Medical University, Moscow, Moscow Oblast, Russia

The final, formatted version of the article will be published soon.

    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.

    Keywords: Cannabinoids, Stilbenoids, Antifungal Agents, molecular docking, Molecular Dynamics Simulation, Cannabis sativa

    Received: 22 Oct 2024; Accepted: 10 Dec 2024.

    Copyright: © 2024 Kırboğa, Karim, Küçüksille, Rudrapal, Khan, Achar, Silina, Manturova and Stupin. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence:
    Kevser Kübra Kırboğa, Bilecik Şeyh Edebali University, Bilecik, Türkiye
    Aman Karim, National University of Medical Sciences, Faculty of Multidisciplinary Studies, Department of Biological Sciences, Abid Majeed Road, 44000, Rawalpindi, Pakistan
    Mithun Rudrapal, Vignan's Foundation for Science, Technology and Research, Guntur, 522213, Andhra Pradesh, India

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