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合成,抗微生物评估,ADMET预测,分子对接和动力学研究的化物含有化和化部分

Fahmida Akhter¹, Sumita Saznin Marufa¹, S M Anyet Ullah Shohag²

¹Department of Chemistry, Jagannath University, Dhaka 1100, Bangladesh.

Royal Society open science

|January 30, 2025

概括

合成并测试了含有氨酸和氨酸的新型石墨烯衍生物,以检测其抗菌性质. 化合物1c对细菌和真菌菌株具有显著的活性,超过标准药物,具有有利的ADME和对接配置文件.

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:

哈尔科纳是具有多种生物活动的多功能支架.
新型抗微生物药物的开发是至关重要的,因为耐药性正在上升.
氨酸和氨酸的部分可以调节药理性质.

研究的目的:

为了合成含有二烯和二烯的新型石墨烯衍生物.
为了评估合成的化合物对抗微生物活性.
通过对接和分子动力学模拟来研究活性化合物的分子相互作用和稳定性.

主要方法:

通过克莱森 - 施密特凝结合成石墨烯衍生物.
使用光谱分析进行结构阐明 (IR,1H NMR,HRMS).
使用亚格盘扩散技术进行抗菌查.
在研究包括ADME预测,分子对接和分子动力学模拟.

主要成果:

合成了七种石墨烯衍生物,其中五种是新鲜的.
化合物1c对各种细菌和真菌菌株表现出强烈的抗微生物活性,其性能优于 ceftriaxone 和 amphotericin B 等标准药物.
所有合成的衍生品都表现出有利的ADME特性,没有毒理风险.
分子对接显示出强大的结合亲和力 (-6.3到-9.6 kcal/mol).
分子动力学模拟证实了化合物1c在蛋白质-连接体复合体中的稳定性.

结论:

合成的石衍生物,特别是化合物1c,代表了新型抗菌剂的有希望的候选者.
这项研究突出了将胺和烯支架结合在石墨板设计中的潜力,以提高生物活性.
计算分析支持化合物1c的治疗潜力和稳定性.

关键词:

接收人接收人抗微生物活动.石墨烯石墨烯石墨烯石墨烯石墨烯停靠的对接方式分子动力学分子动力学

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