Computational Evaluation of Bioactive Compounds in Vernonia Amygdalina as a Novel Therapeutics for Acute Myeloid Leukemia: Targeting the Hedgehog Pathway Article Swipe
Adeyemo Oluwatosin Maryam
,
Ishola Barakat Olamide
,
Okunola Salihaat Toyin
,
Edinson Alfonzo Gervacio‐Villarreal
,
Georcki Ropón‐Palacios
,
Christopher Busayo Olowosoke
,
Zainab Naeem Abdulsalam
,
Abdulqohar Adebayo
,
Yousef A. Bin Jardan
,
Amira Metouekel
,
Mohammed Bourhia
,
Ahmad Mohammad Salamatullah
,
Haruna Isiyaku Umar
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1002/slct.202402389
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1002/slct.202402389
The drug resistance challenges in acute myeloid leukemia have been linked the hedgehog (HH) signaling pathway activation by many studies. Furthermore, studies have shown that the components of the HH pathway, including 12‐pass transmembrane receptor Patched (PTCH), the 7‐pass transmembrane signal transduction protein Smoothened (SMO), and all three GLI transcription factors, are expressed in AML. Thus, pharmacological inhibition of SMO in the HH signaling in these cells has anti‐leukemic effects. However, the first SMO inhibitor specific to AML (Glasdegib) has been approved based on improved overall survival rates, but alternative approaches are still required. Thus we employed druglikeness screening, molecular docking, molecular dynamics simulation, non‐equilibrium free energy and in silico pharmacokinetics profiling on bioactive compounds from Vernonia amygdalina against SMO protein target. From 30 bioactive compounds in V. amygdalina , 13 had drug‐like potential, 5 had binding energy between −9.2 to −9.9 kcal/mol. Cryptolepine, neocryptolepine and isocryptolepine with the least BE showed good stability, dynamics over 300 ns of MD run and higher binding affinities via the Jarzynski's identity. Hence, these bioactive compounds may serve as potential drugs for the treatment of acute myeloid leukemia by targeting the SMO protein after wet lab experiments.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1002/slct.202402389
- https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.202402389
- OA Status
- bronze
- Cited By
- 1
- References
- 81
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4403215697
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Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4403215697Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1002/slct.202402389Digital Object Identifier
- Title
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Computational Evaluation of Bioactive Compounds in Vernonia Amygdalina as a Novel Therapeutics for Acute Myeloid Leukemia: Targeting the Hedgehog PathwayWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
-
2024-10-01Full publication date if available
- Authors
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Adeyemo Oluwatosin Maryam, Ishola Barakat Olamide, Okunola Salihaat Toyin, Edinson Alfonzo Gervacio‐Villarreal, Georcki Ropón‐Palacios, Christopher Busayo Olowosoke, Zainab Naeem Abdulsalam, Abdulqohar Adebayo, Yousef A. Bin Jardan, Amira Metouekel, Mohammed Bourhia, Ahmad Mohammad Salamatullah, Haruna Isiyaku UmarList of authors in order
- Landing page
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https://doi.org/10.1002/slct.202402389Publisher landing page
- PDF URL
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.202402389Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
bronzeOpen access status per OpenAlex
- OA URL
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https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/slct.202402389Direct OA link when available
- Concepts
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Smoothened, Myeloid leukemia, Hedgehog signaling pathway, Hedgehog, Transmembrane protein, Chemistry, In silico, Patched, Cancer research, Docking (animal), Signal transduction, Pharmacology, Biology, Biochemistry, Receptor, Medicine, Gene, NursingTop concepts (fields/topics) attached by OpenAlex
- Cited by
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1Total citation count in OpenAlex
- Citations by year (recent)
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2025: 1Per-year citation counts (last 5 years)
- References (count)
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81Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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