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首页> 外文期刊>RSC Advances >Synthesis and spectroscopic characterization of diorganotin(IV) complexes of N '-(4-hydroxypent-3-en-2-ylidene)isonicotinohydrazide: chemotherapeutic potential validation by in vitro interaction studies with DNA/HSA, DFT, molecular docking and cytotoxic activity
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Synthesis and spectroscopic characterization of diorganotin(IV) complexes of N '-(4-hydroxypent-3-en-2-ylidene)isonicotinohydrazide: chemotherapeutic potential validation by in vitro interaction studies with DNA/HSA, DFT, molecular docking and cytotoxic activity

机译：N' - （4-羟基型-3-烯-2-千苯并二苯甲酸丁基肼（4-羟基型-3-烯-2-千苯并二苯基）的合成和光谱表征Isonictino肼：通过DNA / HSA，DFT，分子对接和细胞毒性活性的体外相互作用研究的化学治疗潜在验证

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摘要

Diorganotin(IV)complexes 1-3 (R = Me, 1; Bu, 2; Ph, 3) derived from the ligand N '-(4-hydroxypent-3-en-2-ylidene) isonicotinohydrazide were synthesized and thoroughly characterized by elemental analysis and spectroscopic techniques (UV-vis, IR, H-1, C-13 and Sn-119 NMR and ESI-MS). The molecular structure of diphenyltin(IV) complex 3 was further established by single crystal X-ray crystallography which showed that the complex crystallized in the monoclinic space group C21/c. To ascertain the pharmacokinetic and chemotherapeutic aspects of the synthesized diorganotin(IV) complexes 1-3, in vitro interaction studies were carried out with CT DNA/HSA by employing various biophysical methods viz., UV-vis, fluorescence, FT IR (in case of HSA only) and circular dichroism. Notably, all of the complexes exhibited a high propensity for DNA binding via electrostatic modes; the binding affinity was found to be in the order 2 > 3 > 1 and also revealed static quenching of the HSA fluorophore. The experimental findings were validated by density functional theory (DFT) calculations which determined the quantum mechanical (QM) reactivity descriptors viz., single point energy (H), hardness (eta), electronic chemical potential (mu), electrophilicity (omega); on that basis the binding trend of the complexes with CT DNA and HSA could be predicted. Further, molecular docking studies were performed to visualize the preferential binding sites of diorganotin(IV) complexes with DNA and HSA. In vitro cytotoxicity of di-n-butyltin(IV) complex 2 was carried out in a panel of human cancer cell lines viz., U373MG (CNS), PC3 (prostrate), Hop62 (lung), HL60 (leukemia), HCT15 (colon), SK-OV-3 (ovarian), HeLa (cervix) and MCF7 (breast) which revealed significantly good activity with GI(50) values of < 10 mu g mL(-1) for most of the cell lines tested.
机译：二有机锡（IV）络合物1-3（R = Me中，1;卜，2; pH值，3）从配体N“衍生的 - （4-羟基戊-3-烯-2-亚基）异烟酰肼的合成和通过充分表征元素分析和光谱技术（UV-VIS，IR，H-1，C-13和SN-119 NMR和ESI-MS）。二苯基（IV）配合物3的分子结构通过单晶X射线晶体学这表明进一步建立的复合物中的斜空间群C21 / C中结晶。通过采用各种生物物理学方法即确定所合成的二有机锡（IV）络合物1-3，体外相互作用研究用CT DNA / HSA进行的药动学和化学治疗方面。，紫外 - 可见，荧光，FT IR（万一的仅HSA）和圆二色性。值得注意的是，所有的复合物表现出对通过静电模式DNA结合的高倾向;的结合亲和性被发现是在顺序2> 3> 1且还揭示了HSA荧光团静态猝灭。该实验结果是由密度泛函理论（DFT），该确定的量子力学（QM）的反应性描述符即，单点能量（H），硬度（ETA），电子化学势（MU），亲电（欧米加）的计算验证;在此基础上与CT DNA和HSA复合物的结合趋势可以预测。此外，进行分子对接研究来可视化二有机锡（IV）与DNA和HSA复合物的优先结合位点。在二 - 正 - 丁基锡（IV）的体外细胞毒性复合物2在人癌症细胞系即的面板进行。，U373MG（CNS），PC3（前列腺），HOP62（肺），HL60（白血病），HCT15（结肠），SK-OV-3（卵巢癌），HeLa细胞（子宫颈）和MCF7（乳腺）其显示与GI（50）克毫升（-1）<10亩测试的大多数细胞系的值显著良好的活性。

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  • 来源
    《RSC Advances》 |2015年第63期|共18页
  • 作者

    Yadav Shipra; Yousuf Imtiyaz; Usman Mohammad; Ahmad Musheer; Arjmanda Farukh; Tabassum Sartaj;

  • 作者单位

    Aligarh Muslim Univ Dept Chem Aligarh 202002 Uttar Pradesh India;

    Aligarh Muslim Univ Dept Chem Aligarh 202002 Uttar Pradesh India;

    Aligarh Muslim Univ Dept Chem Aligarh 202002 Uttar Pradesh India;

    Aligarh Muslim Univ Dept Appl Chem Aligarh 202002 Uttar Pradesh India;

    Aligarh Muslim Univ Dept Chem Aligarh 202002 Uttar Pradesh India;

    Aligarh Muslim Univ Dept Chem Aligarh 202002 Uttar Pradesh India;

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