INTERNATIONAL 8th USBİLİM HEALTH, ENGINEERING AND APPLIED SCIENCES CONGRESS
COMPARATIVE MOLECULAR DOCKING STUDIES OF AMENTOFLAVONE AND ESTABLISHED FOXM1 INHIBITORS
Yayıncı:
Akademik Paylaşım Platformu Publishing House - APP Publications
FOXM1 (Forkhead Box M1) is a transcription factor essential for cell cycle progression, cell proliferation, migration, invasion, and angiogenesis. FOXM1 plays a significant role in oncogenesis and sometimes its upregulation is associated with poor prognosis in various cancers, thus making FOXM1 a potential target for therapeutic research. There are three known inhibitors of FOXM1: Thiostrepton, Troglitazone and FDI-6. Thiostrepton and Troglitazone are drugs that used for different diseases whereas FDI-6 is the only drug that can inhibit FOXM1 selectively. Amentoflavone is a natural biflavonoid that can be extracted from varying species such as Selaginella. Aside from its anti-inflammatory and neuroprotective effects, amentoflavone stands out as a promising anti-cancer agent, according to different in vivo and in vitro studies. In our previous study we compared amentoflavone, ginkgetin and their derivatives, concluding that amentoflavone is the most promising potential FOXM1 inhibitor. The aim of this study was to compare amentoflavone with other known FOXM1 inhibitors through molecular docking studies, protein-ligand interaction, and RMSD analyses. Docking studies were performed using AutoDock Vina v1.5.7. Protein-ligand interactions between FOXM1 and the compounds were analyzed via PyMol v3.0.3 and Discover Studio 2024 Client. AutoDock Tools v1.5.7 was used to perform RMSD analyses. Meanwhile ADME/T analyses were done using SwissADME and ProTox III websites. Given that this study was the first one to compare and dive further into the amentoflavone’s potential FOXM1 inhibitory activity, future in silco, in vitro and in vivo analyses are necessary to assess the full effects of amentoflavone as a potential FOXM1 inhibitor.
