Department of Chemistry, Faculty of Mathematics and Natural Science, Hasanuddin University, Makassar 90245, Indonesia.
Department of Chemistry, Chiang Mai University 239 Huaykaew Road, Tumbol Suthep, Amphur Muang Chiang Mai 50200, Thailand.
Asian Pac J Cancer Prev. 2024 Sep 1;25(9):3251-3261. doi: 10.31557/APJCP.2024.25.9.3251.
Breast cancer is the most frequently diagnosed cancer and the second cause of death worldwide. The drug often used for chemotherapy is cisplatin. However, the drug cisplatin has a number of problems, including lack of selectivity, undesirable side effects, resistance, and toxicity in the body. So research is carried out on new drug compounds with low toxicity by designing in silico with molecular docking.
Mn(II) Cysteine-Tyrosine dithiocarbamate is a new complex molecule whose research involves several steps, such as in-silico molecular docking testing with target proteins, ADMET then synthesis, characterization and in-vitro MCF-7 cells for anticancer drugs. The synthesis process involves the reaction of manganese metal with tyrosine, cysteine, CS2 and KOH. Characterization tests have been carried out including FT-IR spectroscopy, SEM-EDS, UV Vis, conductivity, melting point and XRD.
Confirm the structure of the compound using UV Vis, obtained orbitals π to π* and n to π* in the group N = C = S is represented by the absorption at 400 nm and 600 nm, FT-IR with the results obtained by the functional groups O-H, N-H, C =N and C=S. In vitro test results showed morphological changes (apoptosis) in MCF-7 cancer cells starting from 250 μg/mL and an IC50 value of 416.90 µg/mL. Molecular docking studies of the Mn(II)Cysteine-Tyrosine dithiocarbamate complex were identified with 4,4',4''-[(2R)-butane-1,1,2-triyl]triphenol - Estrogen α which showed an active site with amino acid residues GLU323, GLU385, VAL446, ILE514, TRP360, LYS449, MET388, MET357, PHE445, VAL392 and ILE389. Hydrophobic and hydrophobic bonds are seen in Mn(II)Cysteine-Tyrosine dithiocarbamate - Estrogen α has a bond energy of -77.5372 kJ/mol.
Despite having a high H-bond interaction intensity, the chemical does not have a powerful enough anticancer impact. Despite the produced compound's low bioactivity, this study should offer important new understandings into how molecular structure affects anticancer activity.
乳腺癌是世界上最常见的癌症和第二大死亡原因。常被用于化疗的药物是顺铂。然而，顺铂药物存在许多问题，包括缺乏选择性、不良副作用、耐药性和体内毒性。因此，通过计算机分子对接设计进行了低毒性新药化合物的研究。
Mn(II)半胱氨酸-酪氨酸二硫代氨基甲酸盐是一种新的复合分子，其研究涉及多个步骤，如与靶蛋白进行计算机分子对接测试、ADMET 然后合成、表征和 MCF-7 细胞的体外抗癌药物。合成过程涉及锰金属与酪氨酸、半胱氨酸、CS2 和 KOH 的反应。已经进行了包括 FT-IR 光谱、SEM-EDS、UV Vis、电导率、熔点和 XRD 在内的表征测试。
使用 UV Vis 确认化合物的结构，在 N = C = S 基团中获得的π到π和 n 到π轨道由 400nm 和 600nm 处的吸收表示，FT-IR 结果与 O-H、N-H、C = N 和 C=S 等功能基团一致。体外试验结果表明，MCF-7 癌细胞的形态发生变化（凋亡），起始浓度为 250μg/mL，IC50 值为 416.90μg/mL。Mn(II)半胱氨酸-酪氨酸二硫代氨基甲酸盐复合物的分子对接研究与 4,4',4''-[(2R)-丁烷-1,1,2-三基]三苯酚-雌激素 α 结合，显示出与氨基酸残基 GLU323、GLU385、VAL446、ILE514、TRP360、LYS449、MET388、MET357、PHE445、VAL392 和 ILE389 的活性位点。在 Mn(II)半胱氨酸-酪氨酸二硫代氨基甲酸盐-雌激素 α 中可以看到疏水和疏水键，键能为-77.5372kJ/mol。
尽管具有高氢键相互作用强度，但该化合物没有足够强大的抗癌作用。尽管所产生的化合物的生物活性较低，但这项研究应该为分子结构如何影响抗癌活性提供重要的新见解。
