In silico identification of novel natural compounds as potential KIFC1 inhibitors for the therapeutic intervention of triple-negative breast cancer.

ABSTRACT: TNBC is an aggressive and various subtype of breast cancer, notable by the lack of specific oestrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor 2 (HER2), consequential in limited treatment options and poor prognosis. Kinesin Family Member C1 (KIFC1), a mitotic motor protein critical for centrosome clustering and spindle formation, has critical role in TNBC progress. In this situation, natural compounds were explored as probable inhibitors of this protein. we utilized molecular docking, ADMET profiling, density functional theory calculations, molecular dynamics simulations, MM/GBSA binding free energy analysis, and principal component analysis to thoroughly evaluate binding affinity, stability, and drug-likeness property of natural compounds again

SUBMITTER: Tiwari PK 

PROVIDER: S-EPMC12748000 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature