Siti Rofida, L. H. Nurani, Dwi Utami, Citra Ariani Edityaningrum
{"title":"利用分子对接方法研究欧当归变种对 HeLa 细胞的细胞毒性以及通过 jak2/stat3 和刺猬途径预测抗增殖活性","authors":"Siti Rofida, L. H. Nurani, Dwi Utami, Citra Ariani Edityaningrum","doi":"10.12928/pharmaciana.v13i3.27482","DOIUrl":null,"url":null,"abstract":"Cervical cancer is one of the second-leading causes of death in women. The discovery of cancer drug candidates continues to be carried out due to the resistance that occurs in cervical cancer therapy. Plant metabolite compounds are one of the sources used to explore new drug candidates. Red ginger rhizome is a candidate plant that has anti-cervical cancer activity. This study aims to determine the cytotoxicity of an ethanol extract of red ginger rhizomes on the growth of HeLa cancer cells and predict anti-proliferative activity via the JAK2/STAT3 and hedgehog pathways. The sample (red ginger rhizome simplicia) was extracted by remaceration using 75% ethanol. The MTT assay method was used to test the cytotoxicity and anti-proliferation of metabolite compounds. The docking molecular study was performed by using Autodock 4.2.6.6.5 software. The receptors used in the JAK2, STAT3, and SMO pathways were obtained from the Protein Data Bank with the codes 6VGL, 6NUQ, and 5L7I, respectively. The ethanol extract produced a thick yellowish-brown extract with an aromatic smell and spicy taste, with an extract yield of 18.63% w/w. The 75% ethanol extract of red ginger rhizomes had cytotoxic activity in HeLa cancer with an IC 50 of 104.22 ± 6.18 µg/mL and an IC 50 of cisplatin of 38.61 ± 3.66 µg/mL. Prediction of antiproliferative activity via the JAK2 pathway showed a binding energy and Ki value of -7.47 kcal/mol, -7.48 kcal/mol, and 3.33 µM, 3.27 µM, as shown by alpha-cedrol and beta-eudesmol compounds. The highest inhibition on the STAT3 and SMO pathways was shown by the beta compound eudesmol, with binding energy and Ki values of -6.05 kcal/mol, -7.57 kcal/mol, and 36.48 µM, respectively; 2.81 µM. (provide relevance and implication)","PeriodicalId":20051,"journal":{"name":"Pharmaciana","volume":"25 5","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Cytotoxicity of Zingiber officinale var. rubrum on HeLa cells and prediction of anti-proliferative activity via the jak2/stat3 and hedgehog pathways using a molecular docking approach\",\"authors\":\"Siti Rofida, L. H. Nurani, Dwi Utami, Citra Ariani Edityaningrum\",\"doi\":\"10.12928/pharmaciana.v13i3.27482\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Cervical cancer is one of the second-leading causes of death in women. The discovery of cancer drug candidates continues to be carried out due to the resistance that occurs in cervical cancer therapy. Plant metabolite compounds are one of the sources used to explore new drug candidates. Red ginger rhizome is a candidate plant that has anti-cervical cancer activity. This study aims to determine the cytotoxicity of an ethanol extract of red ginger rhizomes on the growth of HeLa cancer cells and predict anti-proliferative activity via the JAK2/STAT3 and hedgehog pathways. The sample (red ginger rhizome simplicia) was extracted by remaceration using 75% ethanol. The MTT assay method was used to test the cytotoxicity and anti-proliferation of metabolite compounds. The docking molecular study was performed by using Autodock 4.2.6.6.5 software. The receptors used in the JAK2, STAT3, and SMO pathways were obtained from the Protein Data Bank with the codes 6VGL, 6NUQ, and 5L7I, respectively. The ethanol extract produced a thick yellowish-brown extract with an aromatic smell and spicy taste, with an extract yield of 18.63% w/w. The 75% ethanol extract of red ginger rhizomes had cytotoxic activity in HeLa cancer with an IC 50 of 104.22 ± 6.18 µg/mL and an IC 50 of cisplatin of 38.61 ± 3.66 µg/mL. Prediction of antiproliferative activity via the JAK2 pathway showed a binding energy and Ki value of -7.47 kcal/mol, -7.48 kcal/mol, and 3.33 µM, 3.27 µM, as shown by alpha-cedrol and beta-eudesmol compounds. The highest inhibition on the STAT3 and SMO pathways was shown by the beta compound eudesmol, with binding energy and Ki values of -6.05 kcal/mol, -7.57 kcal/mol, and 36.48 µM, respectively; 2.81 µM. 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引用次数: 0
摘要
宫颈癌是导致妇女死亡的第二大原因之一。由于宫颈癌治疗中出现的抗药性,癌症候选药物的发现工作仍在继续。植物代谢化合物是探索候选新药的来源之一。红姜根茎是一种具有抗宫颈癌活性的候选植物。本研究旨在确定红姜根茎乙醇提取物对 HeLa 癌细胞生长的细胞毒性,并预测通过 JAK2/STAT3 和刺猬通路的抗增殖活性。样品(红姜根茎单体)用 75% 的乙醇重蒸提取。采用 MTT 法检测代谢物化合物的细胞毒性和抗增殖能力。对接分子研究采用 Autodock 4.2.6.6.5 软件进行。JAK2、STAT3 和 SMO 通路中使用的受体来自蛋白质数据库,代码分别为 6VGL、6NUQ 和 5L7I。乙醇提取物为浓稠的黄棕色提取物,具有芳香气味和辛辣味,提取率为 18.63%(重量百分比)。红姜根茎 75% 的乙醇提取物对 HeLa 癌具有细胞毒性活性,其 IC 50 为 104.22 ± 6.18 µg/mL,对顺铂的 IC 50 为 38.61 ± 3.66 µg/mL。通过 JAK2 途径预测抗增殖活性显示,α-cedrol 和 beta-eudesmol 化合物的结合能和 Ki 值分别为 -7.47 kcal/mol、-7.48 kcal/mol 和 3.33 µM、3.27 µM。贝塔化合物 eudesmol 对 STAT3 和 SMO 通路的抑制作用最强,其结合能和 Ki 值分别为 -6.05 kcal/mol、-7.57 kcal/mol 和 36.48 µM;2.81 µM。(提供相关性和影响)
Cytotoxicity of Zingiber officinale var. rubrum on HeLa cells and prediction of anti-proliferative activity via the jak2/stat3 and hedgehog pathways using a molecular docking approach
Cervical cancer is one of the second-leading causes of death in women. The discovery of cancer drug candidates continues to be carried out due to the resistance that occurs in cervical cancer therapy. Plant metabolite compounds are one of the sources used to explore new drug candidates. Red ginger rhizome is a candidate plant that has anti-cervical cancer activity. This study aims to determine the cytotoxicity of an ethanol extract of red ginger rhizomes on the growth of HeLa cancer cells and predict anti-proliferative activity via the JAK2/STAT3 and hedgehog pathways. The sample (red ginger rhizome simplicia) was extracted by remaceration using 75% ethanol. The MTT assay method was used to test the cytotoxicity and anti-proliferation of metabolite compounds. The docking molecular study was performed by using Autodock 4.2.6.6.5 software. The receptors used in the JAK2, STAT3, and SMO pathways were obtained from the Protein Data Bank with the codes 6VGL, 6NUQ, and 5L7I, respectively. The ethanol extract produced a thick yellowish-brown extract with an aromatic smell and spicy taste, with an extract yield of 18.63% w/w. The 75% ethanol extract of red ginger rhizomes had cytotoxic activity in HeLa cancer with an IC 50 of 104.22 ± 6.18 µg/mL and an IC 50 of cisplatin of 38.61 ± 3.66 µg/mL. Prediction of antiproliferative activity via the JAK2 pathway showed a binding energy and Ki value of -7.47 kcal/mol, -7.48 kcal/mol, and 3.33 µM, 3.27 µM, as shown by alpha-cedrol and beta-eudesmol compounds. The highest inhibition on the STAT3 and SMO pathways was shown by the beta compound eudesmol, with binding energy and Ki values of -6.05 kcal/mol, -7.57 kcal/mol, and 36.48 µM, respectively; 2.81 µM. (provide relevance and implication)