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Abstract：
OBJECTIVE: Breast cancer ranks second in terms of the highest number of cancer deaths for women worldwide and is one of the leading causes of death from cancer in women. The drug that is often used for chemotherapy is cisplatin. However, cisplatin drugs have a number of problems, including lack of selectivity, unwanted side effects, resistance, and toxicity in the body. In this work, we investigated Ni(II) cysteine-tyrosine dithiocarbamate complex against breast cancer.
METHODS: Research on the new complex compound Ni(II) cysteine-tyrosine dithiocarbamate have several stages including synthesis, characterization, in-silico and in-vitro testing of MCF-7 cells for anticancer drugs. The synthesis involved reacting cysteine, CS2, KOH and tyrosine with Mn metal. The new complex compound Ni(II) cysteine-tyrosine dithiocarbamate has been synthesized, characterized, and tested in vitro MCF-7 cells for anticancer drugs. Characterization tests such as melting point, conductivity, SEM-EDS, UV Vis, XRD, and FT-IR spectroscopy have been carried out.
RESULTS: The synthesis yielded a 60,16%, conversion with a melting point of 216-218 oC and a conductivity value of 0.4 mS/cm. In vitro test results showed morphological changes (apoptosis) in MCF-7 cancer cells starting at a sample concentration of 250 µg/mL and an IC50 value of 618.40 µg/mL. Molecular docking study of Ni(II) cysteine-tyrosine dithiocarbamate complex identified with 4,4\',4\'\'-[(2R)-butane-1,1,2-triyl]triphenol - Estrogen α showing active site with acidic residue amino E323, M388, L387, G390 and I389. Hydrophobic and hydrophobic bonds are seen in Ni(II) cysteine-tyrosine dithiocarbamate - Estrogen α has a binding energy of -80.9429 kJ /mol.
CONCLUSIONS: there were 5 residues responsible for maintaining the ligand binding stable. The compound had significant Hbond contact intensity, however, it was not strong enough to make a significant anticancer effect. Though the synthesized compound shows low bioactivity, this research is expected to give valuable insight into the effect of molecular structure on anticancer activity.
METHODS: Research on the new complex compound Ni(II) cysteine-tyrosine dithiocarbamate have several stages including synthesis, characterization, in-silico and in-vitro testing of MCF-7 cells for anticancer drugs. The synthesis involved reacting cysteine, CS2, KOH and tyrosine with Mn metal. The new complex compound Ni(II) cysteine-tyrosine dithiocarbamate has been synthesized, characterized, and tested in vitro MCF-7 cells for anticancer drugs. Characterization tests such as melting point, conductivity, SEM-EDS, UV Vis, XRD, and FT-IR spectroscopy have been carried out.
RESULTS: The synthesis yielded a 60,16%, conversion with a melting point of 216-218 oC and a conductivity value of 0.4 mS/cm. In vitro test results showed morphological changes (apoptosis) in MCF-7 cancer cells starting at a sample concentration of 250 µg/mL and an IC50 value of 618.40 µg/mL. Molecular docking study of Ni(II) cysteine-tyrosine dithiocarbamate complex identified with 4,4\',4\'\'-[(2R)-butane-1,1,2-triyl]triphenol - Estrogen α showing active site with acidic residue amino E323, M388, L387, G390 and I389. Hydrophobic and hydrophobic bonds are seen in Ni(II) cysteine-tyrosine dithiocarbamate - Estrogen α has a binding energy of -80.9429 kJ /mol.
CONCLUSIONS: there were 5 residues responsible for maintaining the ligand binding stable. The compound had significant Hbond contact intensity, however, it was not strong enough to make a significant anticancer effect. Though the synthesized compound shows low bioactivity, this research is expected to give valuable insight into the effect of molecular structure on anticancer activity.
摘要：
目的：乳腺癌在全球女性癌症死亡人数中排名第二，是女性癌症死亡的主要原因之一。常用于化疗的药物是顺铂。然而,顺铂药物有很多问题,包括缺乏选择性，不必要的副作用，阻力,和体内的毒性。在这项工作中,我们研究了Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯复合物对乳腺癌的作用。
方法：对新型复合化合物Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯的研究具有几个阶段，包括合成，表征，MCF-7细胞抗癌药物的计算机和体外测试。合成涉及半胱氨酸的反应，CS2，KOH和酪氨酸与Mn金属。合成了新的半胱氨酸-酪氨酸二硫代氨基甲酸酯配合物Ni(II),characterized,并在体外测试MCF-7细胞的抗癌药物。熔点等表征测试，电导率，SEM-EDS,UVVis,XRD,和FT-IR光谱已经进行了。
结果：合成产生了60,16％，熔点为216-218oC，电导率值为0.4mS/cm。体外测试结果显示MCF-7癌细胞在样品浓度为250μg/mL和IC50值为618.40μg/mL时开始发生形态学变化（凋亡）。用4,4'，鉴定的Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯复合物的分子对接研究4\'\'-[(2R)-丁烷-1,1,2-三基]三酚-雌激素α,显示具有酸性残基氨基E323、M388、L387、G390和I389的活性位点。在Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯中可以看到疏水性和疏水性键-雌激素α的结合能为-80.9429kJ/mol。
结论:有5个残基负责维持配体结合稳定。该化合物具有显著的Hbond接触强度,然而,它的强度不足以产生显著的抗癌作用。虽然合成的化合物显示低生物活性，这项研究有望对分子结构对抗癌活性的影响提供有价值的见解。
方法：对新型复合化合物Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯的研究具有几个阶段，包括合成，表征，MCF-7细胞抗癌药物的计算机和体外测试。合成涉及半胱氨酸的反应，CS2，KOH和酪氨酸与Mn金属。合成了新的半胱氨酸-酪氨酸二硫代氨基甲酸酯配合物Ni(II),characterized,并在体外测试MCF-7细胞的抗癌药物。熔点等表征测试，电导率，SEM-EDS,UVVis,XRD,和FT-IR光谱已经进行了。
结果：合成产生了60,16％，熔点为216-218oC，电导率值为0.4mS/cm。体外测试结果显示MCF-7癌细胞在样品浓度为250μg/mL和IC50值为618.40μg/mL时开始发生形态学变化（凋亡）。用4,4'，鉴定的Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯复合物的分子对接研究4\'\'-[(2R)-丁烷-1,1,2-三基]三酚-雌激素α,显示具有酸性残基氨基E323、M388、L387、G390和I389的活性位点。在Ni（II）半胱氨酸-酪氨酸二硫代氨基甲酸酯中可以看到疏水性和疏水性键-雌激素α的结合能为-80.9429kJ/mol。
结论:有5个残基负责维持配体结合稳定。该化合物具有显著的Hbond接触强度,然而,它的强度不足以产生显著的抗癌作用。虽然合成的化合物显示低生物活性，这项研究有望对分子结构对抗癌活性的影响提供有价值的见解。
