<br>探索新合成的金刚烷胺-硫脲缀合物的 DNA 结合、抗弹性蛋白酶和抗神经胶质瘤潜力,International Journal of Biological Macromolecules

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探索新合成的金刚烷胺-硫脲缀合物的 DNA 结合、抗弹性蛋白酶和抗神经胶质瘤潜力
International Journal of Biological Macromolecules ( IF 7.7 ) Pub Date : 2024-02-17 , DOI: 10.1016/j.ijbiomac.2024.130231
Nasima Arshad ₁ , Muhammad Shakeel ₁ , Aneela Javed ₂ , Fouzia Perveen ₃ , Aamer Saeed ₄ , Atteeque Ahmed ₄ , Hammad Ismail ₅ , Pervaiz Ali Channar ₆ , Fatima Naseer ₃

Affiliation

三种新合成的金刚烷胺硫脲缀合物，即MS-1 N-(((3 s,5 s,7 s)-金刚烷-1-基)硫甲酰基)苯甲酰胺、MS-2 N-(((3 s,5 s,7研究了 s)-金刚烷-1-基)硫氨酰基)-4-甲基苯甲酰胺和 MS-3 -((3 s,5 s,7 s)-金刚烷-1-基硫氨酰基)-4-氯苯甲酰胺的结构、结合( DNA/弹性蛋白酶），以及它们对健康细胞和癌细胞的影响。理论（DFT/对接）和实验{紫外可见光 (UV-)、荧光 (Flu-) 和循环伏安法 (CV)} 研究表明每种缀合物与 DNA 和弹性蛋白酶的结合相互作用。理论和实验计算的缀合物 - DNA 相互作用的结合参数表明，MS-3 - DNA 具有最显着的结合，具有相对较大的结合参数值 {（K/M：对接，3.8 × 10；UV-，5.95 × 10；Flu- ，1.55 × 10；CV，1.52 × 10)，(ΔG/kJmol：对接，-32.09；UV-，-22.40；Flu-，-30.81；CV，-24.82)}。对接结构、更大的结合位点大小值 (n) 以及每种缀合物浓度存在下 DNA 粘度变化的趋势证实了它们之间相互作用的混合结合模式。通过对接进行的缀合物-弹性蛋白酶结合与抗弹性蛋白酶的实验结果一致。每种测试缀合物的细胞毒性研究表明，与对照相比，对癌细胞 (MG-U87) 细胞的细胞毒性更大，而对正常 (HEK-293) 细胞的细胞毒性相对较低。总体探索表明，MS-3 是 DNA 结合、抗弹性蛋白酶和抗神经胶质瘤活性的最有效候选者。

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Exploration of newly synthesized amantadine-thiourea conjugates for their DNA binding, anti-elastase, and anti-glioma potentials

Three newly synthesized amantadine thiourea conjugates namely MS-1 N-(((3 s,5 s,7 s)-adamantan-1-yl)carbamothioyl)benzamide, MS-2 N-(((3 s,5 s,7 s)-adamantan-1-yl)carbamothioyl)-4-methylbenzamide and MS-3 -((3 s,5 s,7 s)-adamantan-1-ylcarbamothioyl)-4-chlorobenzamide were investigated for their structures, bindings (DNA/ elastase), and for their impact on healthy and cancerous cells. Theoretical (DFT/docking) and experimental {UV–visible (UV-), fluorescence (Flu-), and cyclic voltammetry (CV)} studies indicated binding interactions of each conjugate with DNA and elastase enzyme. Theoretically and experimentally calculated binding parameters for conjugate – DNA interaction revealed MS-3 – DNA to have most significant binding with comparatively greater values of binding parameters {(K/M: docking, 3.8 × 10; UV-, 5.95 × 10; Flu-,1.55 × 10; CV, 1.52 × 10), (∆G/ kJmol: docking, −32.09; UV-, −22.40; Flu-,-30.81; CV, −24.82)}. The docked structures, greater bindings site size values (n), and the trend in DNA viscosity changes in the presence of each conjugate concentration confirmed a mixed binding mode of interaction among them. Conjugate – elastase binding by docking agreed with the experimental anti-elastase findings. Cytotoxicity studies of each tested conjugate demonstrated greater cytotoxicity for cancerous (MG-U87) cells in comparison to control, while for the normal (HEK-293) cells the cytotoxicity was found comparatively low. Overall exploration suggested that MS-3 is the most effective candidate for DNA binding, anti-elastase, and for anti-glioma activities.

更新日期：2024-02-17

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