分子拓扑学应用于抗感染药物发现的全面更新。

IF 6 2区 医学 Q1 PHARMACOLOGY & PHARMACY
Expert Opinion on Drug Discovery Pub Date : 2025-04-01 Epub Date: 2025-03-11 DOI:10.1080/17460441.2025.2477625
Beatriz Suay-García, Joan Climent, María Teresa Pérez-Gracia, Antonio Falcó
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引用次数: 0

摘要

传染病的迅速出现对全球经济和公共卫生构成重大威胁。为了对抗这种情况,开发有效的治疗方法至关重要。分子拓扑学是药物设计中的一个重要工具,它使用拓扑指数来构建QSAR模型。这个数学框架描述了化学化合物的结构,便于表征。涵盖的领域:经典的基于配体的分子拓扑学有一系列的局限性,可以通过将焦点转移到基于结构的方法来克服这些局限性。最近的发展已经出现,重点是靶蛋白拓扑而不是药物分子。TDA、ESPH、LWPH和分子GDL等技术都是正在探索的新方法。本综述基于PubMed、Web of Science和b谷歌Scholar的文献检索,以确定2000年至2024年间发表的文章。专家意见:作者认为是时候从传统的分子拓扑转向创新的方法和技术了。将重点从基于配体的转移到基于结构的分子拓扑,结合新的数据库和算法,可以帮助对抗耐药微生物。这一转变为开发新的抗感染药物开辟了更广阔的化学空间,最终改善了公共卫生结果。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A comprehensive update on the use of molecular topology applications for anti-infective drug discovery.

Introduction: The rapid emergence of infectious diseases poses a significant threat to global economies and public health. To combat this, it is crucial to develop effective treatments. One essential tool in drug design is molecular topology, which uses topological indices to build QSAR models. This mathematical framework describes chemical compound structures, facilitating easy characterization.

Areas covered: Classical ligand-based molecular topology has a series of limitations that can be overcome by shifting focus into structure-based approaches. Recent developments have emerged, focusing on target protein topology rather than drug molecules. Techniques like TDA, ESPH, LWPH, and molecular GDL are among the new methods being explored. This review is based on literature searches utilizing PubMed, Web of Science, and Google Scholar to identify articles published between the year 2000 and 2024.

Expert opinion: The authors believe that it is time to move away from traditional molecular topology and toward innovative approaches and technologies. Shifting focus from ligand-based to structure-based molecular topology, combined with new databases and algorithms, can aid in fighting drug-resistant microorganisms. This shift opens a broader chemical space for developing new anti-infective drugs, ultimately improving public health outcomes.

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来源期刊
CiteScore
10.20
自引率
1.60%
发文量
78
审稿时长
6-12 weeks
期刊介绍: Expert Opinion on Drug Discovery (ISSN 1746-0441 [print], 1746-045X [electronic]) is a MEDLINE-indexed, peer-reviewed, international journal publishing review articles on novel technologies involved in the drug discovery process, leading to new leads and reduced attrition rates. Each article is structured to incorporate the author’s own expert opinion on the scope for future development. The Editors welcome: Reviews covering chemoinformatics; bioinformatics; assay development; novel screening technologies; in vitro/in vivo models; structure-based drug design; systems biology Drug Case Histories examining the steps involved in the preclinical and clinical development of a particular drug The audience consists of scientists and managers in the healthcare and pharmaceutical industry, academic pharmaceutical scientists and other closely related professionals looking to enhance the success of their drug candidates through optimisation at the preclinical level.
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