采用再利用方法进行抗念珠菌药剂的相似性搜索

IF 2.8 4区医学 Q3 CHEMISTRY, MEDICINAL

Molecular Informatics Pub Date : 2023-12-14 DOI:10.1002/minf.202300206

Jaime Pérez-Villanueva, Karen Rodríguez-Villar, Francisco Cortés-Benítez, Juan Francisco Palacios-Espinosa

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引用次数: 0

摘要

由念珠菌引起的真菌感染仍然是一个公共卫生问题。特别是，对传统化疗药物的抗药性是一个重大问题，需要努力开发新的疗法。寻找新的活性化合物最有趣的方法之一是在计算方法的帮助下进行药物再利用。在这项工作中，利用化学信息学研究了两个包含抗念珠菌药剂和药物的数据库，并通过相似性方法进行了比较。结果显示，有 36 种药物与某些抗念珠菌药具有高度相似性。在这些药物中，三甲唑嗪、osalmid和metochalcone针对白僵菌（18804）、绿僵菌（90030）和抗咪康唑菌株绿僵菌（32554）进行了评估。Osalmid 和 metochalcone 的效果最好，活性在微摩尔范围内。这些发现为继续研究 osalmid 和 metochalcone 的潜在抗真菌应用以及设计结构相关的衍生物提供了机会。

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Similarity searching for anticandidal agents employing a repurposing approach

Fungal infections caused by Candida are still a public health concern. Particularly, the resistance to traditional chemotherapeutic agents is a major issue that requires efforts to develop new therapies. One of the most interesting approaches to finding new active compounds is drug repurposing aided by computational methods. In this work, two databases containing anticandidal agents and drugs were studied employing cheminformatics and compared by similarity methods. The results showed 36 drugs with high similarities to some candicidals. From these drugs, trimetozin, osalmid and metochalcone were evaluated against C. albicans (18804), C. glabrata (90030), and miconazole-resistant strain C. glabrata (32554). Osalmid and metochalcone were the best, with activity in the micromolar range. These findings represent an opportunity to continue with the research on the potential antifungal application of osalmid and metochalcone as well as the design of structurally related derivatives.

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来源期刊

Molecular Informatics CHEMISTRY, MEDICINAL-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

7.30

自引率

2.80%

发文量

审稿时长

3 months

期刊介绍： Molecular Informatics is a peer-reviewed, international forum for publication of high-quality, interdisciplinary research on all molecular aspects of bio/cheminformatics and computer-assisted molecular design. Molecular Informatics succeeded QSAR & Combinatorial Science in 2010. Molecular Informatics presents methodological innovations that will lead to a deeper understanding of ligand-receptor interactions, macromolecular complexes, molecular networks, design concepts and processes that demonstrate how ideas and design concepts lead to molecules with a desired structure or function, preferably including experimental validation. The journal''s scope includes but is not limited to the fields of drug discovery and chemical biology, protein and nucleic acid engineering and design, the design of nanomolecular structures, strategies for modeling of macromolecular assemblies, molecular networks and systems, pharmaco- and chemogenomics, computer-assisted screening strategies, as well as novel technologies for the de novo design of biologically active molecules. As a unique feature Molecular Informatics publishes so-called "Methods Corner" review-type articles which feature important technological concepts and advances within the scope of the journal.