Computational Investigation of the DNA Binding Properties of Fusarochromanone (FC۱۰۱g) as a Potential Anticancer Agent

FC۱۰۱g is a natural mycotoxin with potent cytotoxic activity against various human cancer cell lines, yet its molecular binding characteristics remain insufficiently understood. In this study, molecular docking was conducted to investigate the interaction of FC۱۰۱g with DNA. The results revealed that FC۱۰۱g preferentially fits into the minor groove, establishing seven classical hydrogen bonds and one non-classical C–H···O interaction within GC-rich regions. Key interactions were observed with nucleotides DG۱۰, DC۱۱, DG۱۴, DC۱۵, and DG۱۶, with the strongest hydrogen bond (۲.۰۱ Å) formed between FC۱۰۱g and DG۱۰. These findings suggest that FC۱۰۱g may exert its anticancer activity through stable minor-groove binding, offering valuable molecular insight into its mechanism of action. Overall, the results provide a foundation for future experimental validation and structure-based optimization of FC۱۰۱g as a promising anticancer candidate

کلیدواژه ها:

interaction ، DNA ، Docking Investigation ، FC۱۰۱g