药物分子与DNA相交的电调节机制
Lijun He1, Liang She1, Liyan Wang2
1The School of Optoelectronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China; Chongqing Integrated Circuit Collaborative Innovation Center, No. 36 Xiyong Avenue, Shapingba District, Chongqing, 400065, China.
Archives of biochemistry and biophysics
|November 3, 2024
概括
将小药物分子嵌入DNA中会改变其电导率. 这项研究揭示了互和分子结构如何影响DNA的DNA.
科学领域:
- 分子电子学分子电子学
- 计算化学是一种计算化学.
- 纳米技术纳米技术
背景情况:
- DNA的电性质可以通过间接的小分子来调节.
- 了解这些介质性质对于分子电子应用至关重要.
- 目前对DNA与药物相互作用和电子传播的知识有限.
研究的目的:
- 为了研究三种不同的小药物分子间隙对DNA电特性的影响.
- 探索分子结构,和DNA导电性之间的关系.
- 阐明DNA-药物复合体导电性变化背后的机制.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 非平衡格林函数 (NEGF) 公式. 不平衡格林函数 (NEGF) 公式.
- 模拟MAR70,Nogalamycin和cyanomorpholinodoxorubicin在DNA中的插入.
主要成果:
- 药物间隔后,DNA导电性显著下降.
- 通过MAR70插入,导电率从2.38 × 10−5 G0降低到3.37 × 10−7 G0.0.
- 诺加胺和形丁多克索鲁比也降低了DNA导电性,分别为2.01 × 10−5 G0和2.65 × 10−6 G0.
- 间隙引发了新的能量水平,转移了HOMO和LUMO,缩小了带隙,并降低了导电性.
- 导电性与插入的药物分子数量相关.
结论:
- 插曲药物分子可以有效地降低或调节DNA导电性.
- 改变的电子结构 (HOMO-LUMO水平,带隙) 是导电率变化的关键.
- 这些发现为设计基于DNA的纳米电子设备提供了洞察力.
相关概念视频
01:25Drug-Receptor Bonds
2.7K
Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
In...
In...
2.7K
01:26Targets for Drug Action: Overview
6.0K
Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
6.0K
01:24Principles of Drug Action
5.9K
Drugs are chemical substances that modify biological responses by interacting with macromolecular targets such as receptors, ion channels, transporters, and enzymes. Pharmacodynamics describes the course of action of drugs leading to the physiological effect at a specific site in the body.
Drugs can be agonists or antagonists. Like the endogenous ligands, agonists always bind and activate the target to produce a cellular response. Agonist binding induces a conformational change which in turn...
Drugs can be agonists or antagonists. Like the endogenous ligands, agonists always bind and activate the target to produce a cellular response. Agonist binding induces a conformational change which in turn...
5.9K
01:23Mechanisms of Drug Absorption: Paracellular, Transcellular, and Vesicular Transport
451
Drugs need to permeate cell membranes to reach their target sites after administration. Orally administered drugs must transcend intestinal epithelial membrane barriers to infiltrate the systemic circulation. Drugs with a molecular weight of less than 500 Daltons diffuse through gaps between neighboring cells, called paracellular pathways.
However, most drugs use the transcellular route, traversing directly through the cell membranes via two mechanisms: passive and active transport. Passive...
However, most drugs use the transcellular route, traversing directly through the cell membranes via two mechanisms: passive and active transport. Passive...
451
01:29Drug-Receptor Interactions
5.0K
Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
Several parameters, such as the drug's affinity for its receptor and its efficacy, which is its ability to activate the receptor, determine the drug's effect on the tissue....
5.0K
01:52Eukaryotic Transcription Inhibitors
9.8K
Certain biochemical processes, such as embryonic development and cell growth regulation, depend on the repression of specific genes. DNA binding proteins known as eukaryotic transcription inhibitors regulate the repression of gene expression in eukaryotes. The presence of these inhibitors at the required location and time in the cell is triggered by the presence of hormones and additional signals from other cells.
Eukaryotic transcription inhibitors usually contain two distinct domains, a...
Eukaryotic transcription inhibitors usually contain two distinct domains, a...
9.8K