Theranostics cover emerging technologies for cell biomarking for disease diagnosis and targeted introduction of drug ingredients to specific malignant sites. Theranostics development has become a significant biomedical research endeavor for effective diagnosis and treatment of diseases, especially cancer. An efficient biomarking and targeted delivery strategy for theranostic applications requires effective molecular coupling of binding ligands with high affinities to specific receptors on the cancer cell surface. Bioaffinity offers a unique mechanism to bind specific target and receptor molecules from a range of non-targets. The binding efficacy depends on the specificity of the affinity ligand toward the target molecule even at low concentrations. Aptamers are fragments of genetic materials, peptides, or oligonucleotides which possess enhanced specificity in targeting desired cell surface receptor molecules. Aptamer-target binding results from several inter-molecular interactions including hydrogen bond formation, aromatic stacking of flat moieties, hydrophobic interaction, electrostatic, and van der Waals interactions. Advancements in Systematic Evolution of Ligands by Exponential Enrichment (SELEX) assay has created the opportunity to artificially generate aptamers that specifically bind to desired cancer and tumor surface receptors with high affinities. This article discusses the potential application of molecular dynamics (MD) simulation to advance aptamer-mediated receptor targeting in targeted cancer therapy. MD simulation offers real-time analysis of the molecular drivers of the aptamer-receptor binding and generate optimal receptor binding conditions for theranostic applications. The article also provides an overview of different cancer types with focus on receptor biomarking and targeted treatment approaches, conventional molecular probes, and aptamers that have been explored for cancer cells targeting.

中文翻译：

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促进适体作为癌症治疗学应用的分子探针-分子动力学模拟的作用。

Theranostics涵盖了用于疾病诊断的细胞生物标记的新兴技术，以及将药物成分定向引入特定恶性部位的技术。肿瘤治疗学的发展已成为有效诊断和治疗疾病，尤其是癌症的重要生物医学研究成果。用于治疗疗法应用的有效的生物标记和靶向递送策略需要具有高亲和力的结合配体与癌细胞表面上的特定受体的有效分子偶联。生物亲和力提供了一种独特的机制，可以结合多种非靶标中的特定靶标和受体分子。即使在低浓度下，结合功效也取决于亲和配体对靶分子的特异性。适体是遗传物质，肽，或在靶向所需细胞表面受体分子中具有增强的特异性的寡核苷酸。适体-靶标的结合来自几种分子间的相互作用，包括氢键形成，平面部分的芳族堆积，疏水相互作用，静电和范德华相互作用。通过指数富集（SELEX）方法进行配体的系统进化的进展创造了机会，可以人工生成与高亲和力特异性结合所需癌症和肿瘤表面受体的适体。本文讨论了分子动力学（MD）模拟在靶向性癌症治疗中促进适体介导的受体靶向的潜在应用。MD模拟可提供对适体-受体结合的分子驱动器的实时分析，并生成用于治疗诊断应用的最佳受体结合条件。本文还概述了不同类型的癌症，重点放在受体生物标记和靶向治疗方法，常规分子探针和针对癌细胞靶向研究的适体上。