Fine-tuned structural modifications enable specific drug design against multidrug-resistant pathogens

IF 4.4 2区生物学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY

Structure Pub Date : 2025-03-06 DOI:10.1016/j.str.2025.02.001

Marcos Ostolga-Chavarría, Héctor Miranda-Astudillo, Diego González-Halphen

引用次数: 0

Abstract

In this issue of Structure, Krah et al.¹ present a comprehensive study combining molecular dynamics (MD) simulations, free-energy calculations, and in vivo mutagenesis experiments to investigate how water molecules interact with the F₁F_O-ATP synthase c-ring domain. Their findings highlight the potential of this bacterial enzyme as a drug target.

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精细调整的结构修改使针对多重耐药病原体的特定药物设计成为可能

在本期的《结构》杂志上，Krah等人1提出了一项综合研究，结合分子动力学（MD）模拟、自由能计算和体内诱变实验来研究水分子如何与F1FO-ATP合成酶c环结构域相互作用。他们的发现强调了这种细菌酶作为药物靶点的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Structure 生物-生化与分子生物学

CiteScore

8.90

自引率

1.80%

发文量

155

审稿时长

3-8 weeks

期刊介绍： Structure aims to publish papers of exceptional interest in the field of structural biology. The journal strives to be essential reading for structural biologists, as well as biologists and biochemists that are interested in macromolecular structure and function. Structure strongly encourages the submission of manuscripts that present structural and molecular insights into biological function and mechanism. Other reports that address fundamental questions in structural biology, such as structure-based examinations of protein evolution, folding, and/or design, will also be considered. We will consider the application of any method, experimental or computational, at high or low resolution, to conduct structural investigations, as long as the method is appropriate for the biological, functional, and mechanistic question(s) being addressed. Likewise, reports describing single-molecule analysis of biological mechanisms are welcome. In general, the editors encourage submission of experimental structural studies that are enriched by an analysis of structure-activity relationships and will not consider studies that solely report structural information unless the structure or analysis is of exceptional and broad interest. Studies reporting only homology models, de novo models, or molecular dynamics simulations are also discouraged unless the models are informed by or validated by novel experimental data; rationalization of a large body of existing experimental evidence and making testable predictions based on a model or simulation is often not considered sufficient.