计算发现新的SIRT4抑制剂治疗心脏肥厚

IF 4.5 3区生物学 Q2 CELL BIOLOGY

Mitochondrion Pub Date : 2025-08-18 DOI:10.1016/j.mito.2025.102076

Vaishnavi Jena, B Aparna Naidu, Deepak Sharma, Praisy Joy Bell I, Rajiniraja Muniyan

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引用次数: 0

摘要

心脏肥厚的特征是心肌的扩大，通常是由肥厚性心肌病（HCM）和生理性肥厚引起的。SIRT4主要通过调控氧化应激和线粒体功能，在心肌肥厚中起关键作用。因此，下调SIRT4有助于减缓心肌肥厚的进展。本研究通过各种计算策略，如虚拟筛选、ADMET预测、分子对接和分子动力学模拟，探索心脏肥厚的新治疗方法，以确定可能抑制SIRT4蛋白的潜在候选药物DB12561 （Hit2）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Computational discovery of novel SIRT4 inhibitors for cardiac hypertrophy treatment

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Computational discovery of novel SIRT4 inhibitors for cardiac hypertrophy treatment

Cardiac hypertrophy is characterized by the enlargement of the heart muscle, often resulting from conditions such as hypertrophic cardiomyopathy (HCM) and physiological hypertrophy. SIRT4 plays a crucial role in cardiac hypertrophy, primarily through its regulation of oxidative stress and mitochondrial function. Therefore, downregulating SIRT4 could help slow the progression of cardiac hypertrophy. This study investigates novel therapeutic approaches for cardiac hypertrophy through various computational strategies, such as Virtual screening, ADMET predictions, molecular docking, and molecular dynamics simulations, to identify potential drug candidates, DB12561 (Hit2), that could inhibit the SIRT4 protein.

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来源期刊

Mitochondrion 生物-细胞生物学

CiteScore

9.40

自引率

4.50%

发文量

审稿时长

13.6 weeks

期刊介绍： Mitochondrion is a definitive, high profile, peer-reviewed international research journal. The scope of Mitochondrion is broad, reporting on basic science of mitochondria from all organisms and from basic research to pathology and clinical aspects of mitochondrial diseases. The journal welcomes original contributions from investigators working in diverse sub-disciplines such as evolution, biophysics, biochemistry, molecular and cell biology, genetics, pharmacology, toxicology, forensic science, programmed cell death, aging, cancer and clinical features of mitochondrial diseases.