Exploring Securigera securidaca Seeds as a Source of Potential CDK1 Inhibitors: Identification of Hippeastrine and Naringenin as Promising Hit Candidates

CDK1 (cyclin dependent kinase 1) is a key regulator of the cell cycle and frequently dysregulated in cancer, making it promising target for anticancer therapy. Securigera securidaca L. (S. securidaca) seeds, traditionally used folk medicine various ailments including were examined their potential as CDK1/Cks2 inhibitors using silico approaches. A total 14 phytocompounds was identified GC/MS chromatogram, with gingerone being most abundant at 25.67% hippeastrine least 2%. Major constituents essential extract, gingerol, eugenol, α-curcumene, showed high values made up 52% content volatile extract. Molecular docking ADMET studies suggested that naringenin are hit candidates against CDK1, exhibiting good drug-like properties molecular interactions desirable pharmacokinetic toxicological characteristics close to dinaciclib. Furthermore, dynamics (MD) simulations both compounds exhibited stable conformations inside binding site over 100 ns MD simulation, suggesting they may stabilize protein structure by reducing flexibility backbone. Additionally, MM-PBSA calculations further supported stability complexes. Overall, these findings suggest inhibition, providing valuable insight into within active CDK1. Further investigation vitro vivo assays warranted assess cancer