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合成,表征和分子建模的乙胺-乙-甲甲基聚合物 (PPHF) 作为强大的抗炎剂

N Mujafarkani¹, Victoria Bassey^2,3, Jumbo J Tokono^2,3

¹PG and Research Department of Chemistry, Jamal Mohamed College (Autonomous), (Affiliated to Bharathidasan University), Tiruchirappalli, 620020, Tamilnadu, India.

|July 24, 2023

概括

这项研究合成和分析了p-phenylenediamine-phenylhydrazine-formaldehyde (PPHF) 聚合物. 分子建模显示PPHF具有作为抗炎剂的显著潜力,与布洛芬可比.

科学领域:

材料科学材料科学材料科学
计算化学的计算化学
药理学药理学是指药理学的学科.

背景情况:

炎症是对受伤和感染的关键生理反应,涉及组织修复和病原体消除.
了解和调节炎症过程对于恢复平衡至关重要.

研究的目的:

为了合成和描述p-phenylenediamine-phenylhydrazine-formaldehyde (PPHF) 的聚合物.
使用计算方法调查PPHF的抗炎潜力.
评估PPHF与关键抗炎蛋白的结合亲和力.

主要方法:

对PPHF的合成和光谱表征 (FT-IR,1H NMR,13C NMR) 的研究.
使用def2svp/B3LYP-D3BJ方法进行密度函数理论 (DFT) 计算.
用于对抗抗炎性蛋白质进行in-silico生物评估的分子对接 (6JD8,5TKB,4CYF).

主要成果:

PPHF与抗炎蛋白具有显著的结合亲和性: -4.5 kcal/mol (6JD8), -7.8 kcal/mol (5TKB) 和 -8.1 kcal/mol (4CYF).
这些结合亲和力与标准抗炎药物易布洛芬的亲和力相当.
DFT分析提供了关于PPHF的反应性,结合性和光谱学的见解.

结论:

作为一种抗炎药物,PPHF表现出相当大的潜力.
在PPHF中存在异原子,有助于其生物活性.
计算发现支持对PPHF用于治疗应用的进一步研究.

关键词:

标志性描述标志性描述在 DFT 方面,它是最重要的.炎症性炎症性炎症性分子对接是分子对接.综合合成综合合成聚合物三聚合物是什么

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