Computer-aided Drug Discovery of Epigenetic Modulators in Dual-target Therapy of Multifactorial Diseases.

IF 2.9 4区 医学 Q3 CHEMISTRY, MEDICINAL Current topics in medicinal chemistry Pub Date : 2024-11-04 DOI:10.2174/0115680266337668241025061804
Slavica Oljacic, Marija Popovic Nikolic, Brankica Filipic, Zarko Gagic, Katarina Nikolic
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Abstract

Numerous studies suggest that common genetic and epigenetic factors such as p53, histone deacetylase (HDAC), brain-derived neurotrophic factor (BDNF), the (Ataxia Telangiectasia mutated) ATM gene, cyclin-dependent kinase 5 (CDK5), glycogen synthase kinase 3 (GSK3) and altered expression of microRNA (miRNA) play a crucial role in cancer and neurodegeneration. As there is growing evidence that epigenetic aberrations in cancer and neurological diseases lead to complex pathophysiological changes, the simultaneous targeting of epigenetic and other related pathways by dual-target inhibitors may contribute to the discovery of more effective and personalized therapeutic options. Computer-Aided Drug Design (CADD) provides comprehensive bioinformatic, chemoinformatic, and chemometric approaches for the design of novel chemotypes of epigenetic dual-target inhibitors, enabling efficient discovery of new drug candidates for innovative treatments of these multifactorial diseases. The detailed anticancer mechanisms by which the epigenetic dual-target inhibitors alter metastatic and tumorigenic properties, influence the tumor microenvironment, or regulate the immune response are also presented and discussed in the review. To improve our understanding of the pathogenesis of cancer and neurodegeneration, this review discusses novel therapeutic agents targeting different molecular mechanisms involved in these multifactorial diseases.

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多因素疾病双靶点治疗中表观遗传调节剂的计算机辅助药物发现。
大量研究表明,常见的遗传和表观遗传因素,如 p53、组蛋白去乙酰化酶(HDAC)、脑源性神经营养因子(BDNF)、(共济失调性远端神经病突变)ATM 基因、细胞周期蛋白依赖性激酶 5(CDK5)、糖原合酶激酶 3(GSK3)以及微 RNA(miRNA)表达的改变,在癌症和神经退行性疾病中起着至关重要的作用。越来越多的证据表明,癌症和神经系统疾病中的表观遗传畸变会导致复杂的病理生理变化,因此通过双靶点抑制剂同时靶向表观遗传和其他相关通路可能有助于发现更有效的个性化治疗方案。计算机辅助药物设计(CADD)为表观遗传双靶点抑制剂的新型化学型设计提供了全面的生物信息学、化学信息学和化学计量学方法,从而能够高效地发现新的候选药物,用于这些多因素疾病的创新治疗。综述还介绍并讨论了表观遗传双靶点抑制剂改变转移和致瘤特性、影响肿瘤微环境或调节免疫反应的详细抗癌机制。为了增进我们对癌症和神经变性发病机制的了解,本综述讨论了针对这些多因素疾病所涉及的不同分子机制的新型治疗药物。
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
CiteScore
6.40
自引率
2.90%
发文量
186
审稿时长
3-8 weeks
期刊介绍: Current Topics in Medicinal Chemistry is a forum for the review of areas of keen and topical interest to medicinal chemists and others in the allied disciplines. Each issue is solely devoted to a specific topic, containing six to nine reviews, which provide the reader a comprehensive survey of that area. A Guest Editor who is an expert in the topic under review, will assemble each issue. The scope of Current Topics in Medicinal Chemistry will cover all areas of medicinal chemistry, including current developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, compound diversity measurements, drug absorption, drug distribution, metabolism, new and emerging drug targets, natural products, pharmacogenomics, and structure-activity relationships. Medicinal chemistry is a rapidly maturing discipline. The study of how structure and function are related is absolutely essential to understanding the molecular basis of life. Current Topics in Medicinal Chemistry aims to contribute to the growth of scientific knowledge and insight, and facilitate the discovery and development of new therapeutic agents to treat debilitating human disorders. The journal is essential for every medicinal chemist who wishes to be kept informed and up-to-date with the latest and most important advances.
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Computer-aided Drug Discovery of Epigenetic Modulators in Dual-target Therapy of Multifactorial Diseases. An Overview on Antifilarial Efficacy of Heterocyclic Motifs Encompassing Synthetic Strategies, SAR, and Commercialized Medications. An Insight into the Structure-Activity Relationship of Benzimidazole and Pyrazole Derivatives as Anticancer Agents. Hydroxamic Acids Derivatives: Greener Synthesis, Antiureolytic Properties And Potential Medicinal Chemistry Applications - A Concise Review. Targeting c-Met in Cancer Therapy: Unravelling Structure-Activity Relationships and Docking Insights for Enhanced Anticancer Drug Design.
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