Structure activity relationships (SAR)

构效关系 (SAR)
  • 文章类型: Journal Article
    细菌感染是全球第二大死因,细菌病原体中抗生素抗性元素的进化和广泛分布加剧了威胁危机。碳水化合物参与细菌感染,耐药性和宿主免疫调节过程。来自碳水化合物或含有碳水化合物支架的许多抗菌剂有助于增加病原菌靶向,物理化学性质和可药用性。在论文中,根据从2014年至2024年的文献中收集的抗菌分子中含有的糖残基的类型和数量,抗菌活性,对作用机制和结构-活动关系进行了描述和总结,目的提供指导模板,以选择糖的类型和大小在寡糖为基础的抗微生物剂的设计,以对抗迫在眉睫的抗生素耐药性危机。
    Bacterial infections are the second leading cause of death worldwide, and the evolution and widespread distribution of antibiotic-resistance elements in bacterial pathogens exacerbate the threat crisis. Carbohydrates participate in bacterial infection, drug resistance and the process of host immune regulation. Numerous antimicrobials derived from carbohydrates or contained carbohydrate scaffolds that are conducive to an increase in pathogenic bacteria targeting, the physicochemical properties and druggability profiles. In the paper, according to the type and number of sugar residues contained in antimicrobial molecules collected from the literatures ranging from 2014 to 2024, the antimicrobial activities, action mechanisms and structure-activity relationships were delineated and summarized, for purpose to provide the guiding template to select the type and size of sugars in the design of oligosaccharide-based antimicrobials to fight the looming antibiotic resistance crisis.
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  • 文章类型: Journal Article
    银具有长的抗微生物活性的历史,并且由于抗微生物抗性的增加,在过去的几十年中受到越来越多的关注。主要缺点是其抗微生物活性的持续时间有限。广谱含银抗微生物剂由N-杂环卡宾(NHC)银络合物很好地代表。由于其稳定性,这类配合物可以长时间释放活性Ag+阳离子。此外,可以调节NHC的性质,在N-杂环上引入烷基部分以提供一系列具有不同稳定性和亲脂性的通用结构。这篇综述介绍了设计的Ag复合物及其对革兰氏阳性,革兰氏阴性菌和真菌菌株。特别是,这里强调了增强诱导微生物死亡能力的主要要求的结构-活性关系。此外,报道了在基于聚合物的超分子聚集体中包封银-NHC络合物的一些实例。将银络合物靶向递送至感染部位将是未来最有希望的目标。
    Silver has a long history of antimicrobial activity and received an increasing interest in last decades owing to the rise in antimicrobial resistance. The major drawback is the limited duration of its antimicrobial activity. The broad-spectrum silver containing antimicrobial agents are well represented by N-heterocyclic carbenes (NHCs) silver complexes. Due to their stability, this class of complexes can release the active Ag+ cations in prolonged time. Moreover, the properties of NHC can be tuned introducing alkyl moieties on N-heterocycle to provide a range of versatile structures with different stability and lipophilicity. This review presents designed Ag complexes and their biological activity against Gram-positive, Gram-negative bacteria and fungal strains. In particular, the structure-activity relationships underlining the major requirements to increase the capability to induce microorganism death are highlighted here. Moreover, some examples of encapsulation of silver-NHC complexes in polymer-based supramolecular aggregates are reported. The targeted delivery of silver complexes to the infected sites will be the most promising goal for the future.
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  • 文章类型: Journal Article
    癌症的发病率在全球范围内呈上升趋势,影响了绝大多数人口。随着新的不同抗癌剂的开发,要求是以某种方式处理它们并评估它们的安全性。其中,以吡啶为基础的药物贡献很大,因为它是合成和天然存在于杂环化合物中的必要药效团之一,在药物发现领域有广泛的治疗应用,从而提供了许多机会,通过作用于许多极端突出的受体,进一步改善抗肿瘤剂。许多吡啶衍生物已被报道抑制酶,受体和许多其他靶标,用于控制和治疗全球癌症健康问题。如今,与其他部分组合,研究人员正致力于开发用于癌症治疗的基于吡啶的新衍生物。因此,这篇综述揭示了近年来吡啶的治疗扩展及其分子对接,结构-活动-关系,在市场上的可用性,以及最近获得专利和发表的研究成果的摘要,这些研究成果将共同帮助科学家生产具有所需药理活性的有效药物。
    The incidence of cancer is increasing worldwide, affecting a vast majority of the human population. As new different anticancer agents are being developed now, the requirement is to deal somehow with them and evaluate their safety. Among them, pyridine based drugs are contributing a lot, as it is one of the imperative pharmacophores occurring synthetically as well as naturally in heterocyclic compounds, and having a wide range of therapeutic applications in the area of drug discovery, thereby offering many chances for further improvement in antitumor agents via acting onto numerous receptors of extreme prominence. Many pyridine derivatives have been reported to inhibit enzymes, receptors and many other targets for controlling and curing the global health issue of cancer. Nowadays, in combination with other moieties, researchers are focusing on the development of pyridine-based new derivatives for cancer treatment. Therefore, this review sheds light on the recent therapeutic expansions of pyridine together with its molecular docking, structure-activity-relationship, availability in the market, and a summary of recently patented and published research works that shall jointly help the scientists to produce effective drugs with the desired pharmacological activity.
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  • 文章类型: Journal Article
    Courses that integrate pharmacology, medicinal chemistry, and pharmacotherapy are widely implemented in pharmacy curriculums. The integration of medicinal chemistry is often challenging given the difficulty of material and time constraints. The objective of this pedagogical approach is to utilize structure activity relationship (SAR) maps as visual aids to teach students medicinal chemistry in an integrated course.
    SAR maps were designed and implemented within an integrated course focusing on cardiopulmonary diseases. Specific SAR maps used in lecture and class activities included phenylethylamines (adrenergic agonists (i.e. bronchodilators)) and aryloxypropanolamines (beta blockers). Students were assessed in class activities (formative) and exams (high stakes) for specific information surrounding drug structure and the SAR map. Drug properties assessed included essential pharmacophores, pharmacodynamics, physiochemical properties, metabolism, duration of action, and decision-making.
    Results from assessment item analysis reveal that students performed well on medicinal chemistry questions related to the SAR maps (~90% correct on first exam). Students revealed in a survey that the SAR maps enhanced their understanding of medicinal chemistry concepts.
    SAR maps are effective tools that visually teach students key concepts in medicinal chemistry. This millennial student-friendly tool is time-effective and promotes learning as opposed to drug structure memorization. The SAR map can be easily implemented in other integrated courses focused on various disease states.
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