Through VS and MD simulations, Pitavastatin was identified as a dual inhibitor of hIDO1 and hTDO2. In vitro validation revealed its ability to induce apoptosis in oral cancer cells by downregulating IL-6, STAT3, and AhR signaling, leading to caspase-3 activation. It also exhibited potential for modulating the tumor immune microenvironment with favorable safety profiles. The gene discussed is CASP3; the disease is neoplasm.