通过计算机技术探讨了从三种常见植物中提取的生物活性化合物对人类肝细胞癌和胆管癌联合癌 (cHCC-CC) 的治疗效果。这些植物成分即。小檗碱、棉酚和小白菊内酯受到其药物可能性、ADMET 特性以及与细胞表面受体的分子相互作用的影响。 FGFR1-4、VEGFR1-3 和 PDGFR-A

Therapeutic effects of the bioactive compounds obtained from three common plants against the human combined hepatocellular carcinoma and cholangiocarcinoma (cHCC-CC) was explored in silico. These phytoconstituents viz. berberine, gossypol, and parthenolide were subjected for their drug likeliness, ADMET properties and molecular interactions to the cell surface receptors viz. FGFR1-4, VEGFR1-3, and PDGFR -A & -B. Interestingly, all these phytoconstituents had drug likeliness and ADMET properties similar to the anti-cancer drug, irinotecan. Gossypol exhibited binding energies -14.14 , -11.09, -13.49, -15.27, -14.51, -8.42, -14.72, and -9.39 kcal/mol on the cell receptors of human cHCC-CC viz. FGFR1, FGFR2, FGFR3, VEGFR1, VEGFR2, VEGFR3, PDGFRA, and PDGFRB, respectively. Whereas, berberine had binding energies -12.71 and -8.88 kcal/mol and -9.51 kcal/mol on the receptors viz. FGFR3, VEGFR3, and PDGFRB, respectively. The order of gossypol, berberine and parthenolide was determined as effective, whereas, the order of berberine, parthenolide and gossypol was found safer for human use.