Purnama Agnia, Rizki Diva Rayyan, Qanita Intan, Iqhrammullah Muhammad, Ahmad Khairunnas, Mardina Vivi, Puspita Kana, Hasballah Kartini
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Syiah Kuala, Banda Aceh, Indonesia.
School of Medicine, Universitas Syiah Kuala, Banda Aceh, Indonesia.
J Adv Pharm Technol Res. 2022 Jan-Mar;13(1):44-49. doi: 10.4103/japtr.japtr_143_21. Epub 2022 Jan 21.
A natural bioactive compound named calotropone has been reported as a drug candidate for several cancers, including pancreatic cancers. Herein, we used molecular docking approach to test the possible mechanisms of action of calotropone in inhibiting the growth of pancreatic cell cancer with gemcitabine as the positive control. By employing AutoDock Vina, we studied the molecular interaction between calotropone and pancreatic cancer-associated proteins, namely Glucosaminyl (N-Acetyl) Transferase 3, Glutamic-Oxaloacetic Transaminase 1, Tyrosine-protein kinase Met (c-Met), peroxisome proliferator-activated receptor γ, Budding Uninhibited by Benzimidazole 1, A Disintegrin and Metalloproteinase 10, Sex-determining region Y and Nuclear Factor kappa Beta (Nf-Kβ). Higher affinity energies of calotropone toward the aforementioned proteins (ranging from ‒7.3 to ‒9.3 kcal/mol) indicate that calotropone may work in the same manner as anticancer drug gemcitabine. Highest docking score was found at the interaction of calotropone and Nf-Kβ (‒9.3 kcal/mol).
一种名为牛角瓜酮的天然生物活性化合物已被报道为包括胰腺癌在内的几种癌症的候选药物。在此，我们以吉西他滨作为阳性对照，采用分子对接方法来测试牛角瓜酮抑制胰腺癌细胞生长的可能作用机制。通过使用AutoDock Vina，我们研究了牛角瓜酮与胰腺癌相关蛋白之间的分子相互作用，这些蛋白分别是氨基葡萄糖基（N-乙酰）转移酶3、谷草转氨酶1、酪氨酸蛋白激酶Met（c-Met）、过氧化物酶体增殖物激活受体γ、抗苯并咪唑1抑制的出芽蛋白、解整合素和金属蛋白酶10、性别决定区Y以及核因子κB（Nf-Kβ）。牛角瓜酮对上述蛋白具有较高的亲和能（范围为-7.3至-9.3千卡/摩尔），这表明牛角瓜酮可能与抗癌药物吉西他滨的作用方式相同。在牛角瓜酮与Nf-Kβ的相互作用中发现了最高的对接分数（-9.3千卡/摩尔）。
