Abstract：
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.
摘要：
从三种常见植物中获得的生物活性化合物对人类肝细胞癌和胆管癌（cHCC-CC）的治疗作用进行了研究。这些植物成分。小檗碱,棉酚,小白菊内酯因其药物可能性而受到影响，ADMET特性和与细胞表面受体的分子相互作用。FGFR1-4、VEGFR1-3和PDGFR-A&-B。有趣的是,所有这些植物成分都具有与抗癌药物相似的药物可能性和ADMET特性，伊立替康.棉酚表现出结合能-14.14，人cHCC-CC的细胞受体上的-11.09，-13.49，-15.27，-14.51，-8.42，-14.72和-9.39kcal/mol。FGFR1,FGFR2,FGFR3,VEGFR1,VEGFR2,VEGFR3,PDGFRA,和PDGFRB，分别。然而,小檗碱在受体上的结合能分别为-12.71和-8.88kcal/mol和-9.51kcal/mol。FGFR3、VEGFR3和PDGFRB，分别。棉酚的顺序，小檗碱和小白菊内酯被确定为有效，然而,小檗碱的顺序，小白菊内酯和棉酚被发现对人类使用更安全。
