From Bench to Bioactivity: Pyranopyrazole Synthesis, Anticancer, Antimicrobial Efficacy, DFT, Molecular Docking, and Molecular Dynamic Insights
A series of novel pyranopyrazole derivatives 5a-f were synthesized and analyzed using spectral data. Compound 5f stands out as a lead molecule for more study and improvement due to its low IC50 value and high binding affinity. Based on how stable it is in molecular dynamics (MD) simulations and how its anticancer properties are linked to its binding affinities, it may be a strong TGF-βI receptor inhibitor.
Authors
- Ahmed A. Elhenawy (ORCID: https://orcid.org/0000-0003-2893-0376)
- Al-Anood M. Al-Dies (ORCID: https://orcid.org/0009-0000-7195-3288)
- Ashraf Hassan Fekry Abdelwahab (ORCID: https://orcid.org/0000-0001-9400-9396)
- Hany M. Mohamed (ORCID: https://orcid.org/0000-0002-9575-5435)
- Rita M. Borik (ORCID: https://orcid.org/0000-0001-6044-5923)
- Khatib Sayeed Ismail (ORCID: https://orcid.org/0000-0003-3523-3528)
- Abdullah Alamri (ORCID: https://orcid.org/0000-0002-6857-265X)
- Mohamed S. Mostafa
Institutions
- Al-Azhar University (EG)
- Umm al-Qura University (SA)
- Al Baha University (SA)
- Jazan University (SA)
Publication Details
- Journal
- Anti-Cancer Agents in Medicinal Chemistry
- Published
- 2025-03-25
- DOI
- https://doi.org/10.2174/0118715206376210250319053528
- Citations
- 3
- Primary Topic
- Synthesis and biological activity
- Type
- article
- Field-Weighted Citation Impact
- 2.81