We found that Ganosporelactone B, the active component of G. lucidum triterpenes, had the lowest Binding Affinity of −9.3 kal/mol, suggesting that Ganosporelactone B may be the key component of G. lucidum triterpenes affecting the balance of intestinal flora in HCC patients and CASP3 is the key target. This evidence concerns the gene CASP3 and hepatocellular carcinoma.