"Computational Analysis of Isoliquiritigenin as a Potential MAPK۳ Inhibitorin Rectal Cancer: Integrating Transcriptomics, Molecular Docking, andDynamics Simulations"

This study investigates the potential of isoliquiritigenin, a natural flavonoid, as a therapeuticagent for rectal cancer, focusing on its interaction with the MAPK۳ gene. Using a combination oftranscriptomics, molecular docking, and molecular dynamics simulations, we identified MAPK۳as a promising target for isoliquiritigenin. RNA-seq analysis of TCGA-COAD data revealed۱,۱۳۸ differentially expressed genes in rectal cancer tissues compared to normal tissues.Molecular docking simulations demonstrated strong binding affinity between isoliquiritigeninand MAPK۳ (-۷.۳ kcal/mol), with molecular dynamics confirming stable complex formation. Thedeformability and eigenvalue analyses indicated suitable binding characteristics and necessaryflexibility for inhibitory function. While Kaplan-Meier survival analysis showed no significantcorrelation between MAPK۳ expression and patient survival (p=۰.۴), the molecular role ofMAPK۳ in cancer-related pathways remains significant. Our findings suggest thatisoliquiritigenin has the potential to inhibit MAPK۳ activity, potentially reducing cancer cellproliferation and enhancing sensitivity to other therapies. However, further in vitro and in vivostudies are necessary to validate these computational results and explore the full therapeuticpotential of isoliquiritigenin in rectal cancer treatment.

Keywords:

Rectal Cancer , isoliquiritigenin , Gene Expression Analysis , MAPK۳ , Molecular Docking , Molecular dynamics , Survival analysis