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从基板到生物活性:皮拉诺皮拉的合成,抗癌,抗菌疗效,DFT,分子对接,以及分子动态洞察力

Ashraf H F Abdelwahab¹, Rita M A Borik¹, Abdullah A Alamri¹

¹Department of Physical Sciences, Chemistry Division, College of Sciences, Jazan University, P.O Box. 114, Jazan 45142, Kingdom of Saudi Arabia.

Anti-cancer agents in medicinal chemistry

|March 25, 2025

概括

新的pyranopyrazole衍生物被合成并测试了抗癌和抗菌活性. 化合物5f显示出显著的抗癌潜力,作为一个有前途的TGF-βI受体抑制剂.

科学领域:

药用化学医学化学
有机合成有机合成
计算化学计算化学

背景情况:

皮拉诺皮拉醇是具有多种生物活性的重要异环化合物.
这些化合物在农业化学和药物应用方面表现有前途,包括抗癌和抗菌用途.
对新型火原的研究对于开发新的治疗剂至关重要.

研究的目的:

为了合成新的pyranopyrazole衍生物.
评估合成的化合物对人类瘤细胞系 (MCF-7,HeLa,PC-3) 的抗癌活性.
通过对接研究来评估抗菌潜力并了解分子相互作用.

主要方法:

为了合成,采用了一,四组分反应.
关键试剂包括乙烯酸乙烯酸,水酸,马洛诺尼特/乙烯酸和芳香化物.
合成的pyranopyrazoles (5a-f) 进行了表征和生物活动评估.

主要成果:

新的pyranopyrazole衍生物5a-f已经成功合成.
化合物5f表现出强大的抗癌活性,超过了像5-甲这样的标准药物.
化合物4d显示出显著的抗菌活性,分子对接揭示了与TGF-βI受体等癌症相关标的相互作用.

结论:

合成的pyranopyrazole衍生物显示出作为抗癌和抗菌剂的显著潜力.
化合物5f被确定为具有高结合亲和力和作为TGF-βI受体抑制剂的潜力的分子.
需要进一步的研究来探索新的作用机制,并优化这些化合物用于治疗应用.

关键词:

在 DFT 方面,它是最重要的.这些是Pyranopyrazoles.这是一种抗癌药物.抗微生物药物是一种抗菌药物.停靠研究对接研究分子动力学.分子动力学.

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