合成,光学特性,结构方面,和生物活性的新 bis ((thienylpyrazolyl) 碳水化合物衍生物作为一个多功能剂
Bakr F Abdel-Wahab1, Mahmoud H Hendy2, Eric C Hosten3
1Applied Organic Chemistry Department, Chemical Industries Research Institute, National Research Centre, Scopus Affiliation ID 60014618, 33 EL Buhouth St., Dokki, Giza 12622, Egypt.
Bioorganic chemistry
|October 28, 2025
概括
一种新型的 bis ((thienylpyrazolyl) 碳水化合物衍生物显示出作为一种医疗剂的前景. 它表现出显著的抗菌膜和选择性抗癌活性,在光电子学中具有潜在的应用.
科学领域:
- 有机化学 有机化学
- 材料科学 材料科学 材料科学
- 药用化学 医学化学
背景情况:
- 碳水化合物衍生品正在探索各种应用.
- 皮拉烯基支架以其生物和光学特性而闻名.
研究的目的:
- 为了合成和表征一种新的 bis (?? 烯) 碳水化合物衍生物.
- 评估其光学,电子和生物特性,以潜在的应用.
主要方法:
- 通过凝结反应进行合成.
- 用于结构分析的X射线晶体学.
- 密度函数理论 (DFT) 用于电子结构.
- 光学光谱检测反射率和介电性质.
- 在体外生物活性测定 (抗生物膜,细胞毒性).
- 对EGFR进行分子对接.
主要成果:
- 化合物3的成功合成,产量达90%.
- 单临晶体结构确认,通过结合稳定.
- DFT计算与实验数据的相关性很好,显示了很大的能量差距 (5.18 eV).
- 证明了波长依赖的反射率和可调节的介电性质.
- 显示出显著的抗菌膜活性 (97.1%的抑制) 和对Caco2癌细胞的选择性细胞毒性 (IC50: 147.57μg/mL).
- 通过分子对接表示与EGFR (-9.8 kcal/mol) 的强结合亲和力.
结论:
- 化合物3在光电子应用中具有有利的光学和电子特性.
- 该衍生品显示出作为治疗感染和癌症的治疗剂的巨大潜力,特别是在免疫功能低下的患者中.
- 它的选择性细胞毒性和强大的EGFR结合支持其抗癌潜力,潜在的副作用较少.
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