在Ivermectin与Fibrinogen相互作用的计算预测中
Paola Vottero1, Scott Tavernini2, Alessandro D Santin3
1Department of Biomedical Engineering, University of Alberta, Edmonton, AB T6G 1Z2, Canada.
International journal of molecular sciences
|July 29, 2023
概括
抗寄生虫药物伊弗梅克可能会防止SARS-CoV-2尖端蛋白与纤维素素结合,可能减少与COVID-19相关的有害微结块形成. 需要进一步的研究来证实这些研究结果在体外.
科学领域:
- 生物化学 生物化学
- 分子生物学分子生物学
- 计算生物学 计算生物学
背景情况:
- 高凝血和持续的小血栓是急性和长期COVID-19的特征.
- SARS-CoV-2 尖端蛋白可能会结合纤维素,诱导异常血块和炎症.
研究的目的:
- 通过计算来调查ivermectin (IVM) 是否可以抑制SARS-CoV-2尖端蛋白与纤维素原结合.
- 评估IVM在减少尖端蛋白诱导的微小血栓形成方面的潜力.
主要方法:
- 使用了分子对接和分子动力学模拟.
- 这项研究探讨了IVM在纤维素原上潜在的结合部位.
主要成果:
- 艾弗梅克证明了对纤维素的多个部位的高亲和度结合,特别是E和卷轴-卷轴区域.
- 这些发现表明IVM可能会干扰尖端蛋白-纤维素因子相互作用.
结论:
- 在 silico 结果表明,ivermectin 可能会破坏尖端蛋白-纤维素原结合,可能会降低耐药纤维素凝块的形成.
- 需要进一步的体外研究来验证IVM在预防尖端蛋白诱导的血栓炎症方面的有效性.
相关概念视频
Factors Affecting Protein-Drug Binding: Drug Interactions
200
Drug interactions are a critical aspect of pharmacology and can occur when two or more drugs compete for the same binding site. This competition can result in one drug displacing another, altering the effect of the displaced drug. Drug interactions are complex processes that rely heavily on how much of the displacer drug is present and how strongly it can bind to the same sites as the displaced drug.
Displacement interactions can have varying outcomes, ranging from toxicity to virtually...
Displacement interactions can have varying outcomes, ranging from toxicity to virtually...
200
Clot Retraction and Fibrinolysis
6.5K
After a fibrin clot is formed, the next step is clot retraction, a vital process facilitated by platelet contractile proteins, such as actin and myosin. These proteins pull the fibrin strands closer together and condense the clot. This action reduces the size of the clot, creating a smaller, denser structure that effectively seals off the damaged vessel. Clot retraction consolidates the clot and helps with wound healing by bringing the edges of the damaged blood vessel closer together.
6.5K
Anticoagulant Drugs: Vitamin K Antagonists and Direct Oral Anticoagulants
1.2K
Oral anticoagulants are vital tools in preventing and treating blood clotting disorders. This diverse class of medications can be categorized as vitamin K antagonists, exemplified by warfarin, and direct thrombin inhibitors (DTIs), such as dabigatran, as well as factor Xa inhibitors, including rivaroxaban.
Warfarin, a prominent vitamin K antagonist family member, exerts its effect by inhibiting the enzyme VKORC1 (vitamin K epoxide reductase complex 1). By hindering this enzyme, warfarin...
Warfarin, a prominent vitamin K antagonist family member, exerts its effect by inhibiting the enzyme VKORC1 (vitamin K epoxide reductase complex 1). By hindering this enzyme, warfarin...
1.2K
Anticoagulant Drugs: Low-Molecular-Weight Heparins
753
Hemostasis is a crucial process that prevents excessive blood loss from damaged blood vessels. It involves various mechanisms such as vasoconstriction, platelet adhesion and activation, and fibrin formation. The importance of each mechanism depends on the type of vessel injury. In contrast, thrombosis is the abnormal formation of a blood clot within the blood vessels, leading to potential complications if the clot obstructs blood flow. Thrombosis can be caused by increased coagulability of the...
753
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K
Protein-Drug Binding: Mechanism and Kinetics
600
Protein-drug binding refers to the interaction between drugs and proteins within the body. This binding process can occur intracellularly, involving drug interactions with enzymes or receptors within cells, or extracellularly, involving plasma proteins in the blood.
Various forces drive these interactions, including hydrogen bonds, hydrophobic interactions, ionic bonds, electrostatic interactions, and van der Waals forces. These bonds enable drugs to bind to specific sites on proteins,...
Various forces drive these interactions, including hydrogen bonds, hydrophobic interactions, ionic bonds, electrostatic interactions, and van der Waals forces. These bonds enable drugs to bind to specific sites on proteins,...
600


