相关实验视频

Updated: Jun 19, 2026

Evaluation of the Efficacy And Toxicity of RNAs Targeting HIV-1 Production for Use in Gene or Drug Therapy

Evaluation of the Efficacy And Toxicity of RNAs Targeting HIV-1 Production for Use in Gene or Drug Therapy

Published on: September 5, 2016

评估Allium lycaonicum植物化学物质作为CCR5抑制剂用于HIV治疗:一项计算研究

Maha Munir¹, Muhammad Umer Khan², Muhammad Adnan Shan¹

¹Centre for Applied Molecular Biology, University of the Punjab, Lahore, Pakistan.

Chemistry & biodiversity

|July 3, 2025

概括

民族医学化合物显示出抑制CCR5的潜力,这是艾滋病毒/艾滋病治疗的关键目标. Mol_22对CCR5抑制表现出有利的特性,表明其在治疗艾滋病毒感染中的治疗活力.

科学领域:

生物化学生化学
药理学药理学是指药理学的学科.
计算化学的计算化学

背景情况:

CCR5 (C-C 化学因子受体5型) 是管理人类免疫缺陷病毒 (HIV) 感染的关键治疗点.
民族医药植物含有生物活性化合物,已被证明具有抑制艾滋病毒病变的潜力.

研究的目的:

使用in silico方法识别针对CCR5的民族医学植物化学品的分子机制.
评估这些化合物的治疗潜力,以治疗艾滋病毒.

主要方法:

使用Glide工具进行分子对接分析.
结构相互作用指纹 (SIFt) 用于蛋白质 - 配体相互作用.
使用瑞士ADME,pkCSM和STopTox进行ADMET财产评估.
密度函数理论 (DFT) 和分子动力学 (MD) 模拟.

主要成果:

一个经过验证的对接协议实现了重新对接的得分 -10.464.
基组和环 π-堆叠稳定复合物; Thr105,Glu283 和 Cys178 是关键的 H 键受体.
Mol_22表现出最低的毒性和最有利的药理动力学特征,得到了DFT和MD模拟的支持.

结论:

民族医学植物化学物质,特别是Mol_22,在HIV治疗中显示出作为CCR5抑制剂的前景.
摩尔_22的有利ADMET概况和相互作用稳定性表明它在HIV管理中具有治疗作用的潜力.

关键词:

CCR5 CCR5 的意思是什么?获得性免疫缺陷综合征 (艾滋病)人类免疫缺陷病毒 (HIV)分子对接的分子对接.分子动力学模拟模拟

更多相关视频

A Flow Cytometry-based Assay to Identify Compounds That Disrupt Binding of Fluorescently-labeled CXC Chemokine Ligand 12 to CXC Chemokine Receptor 4

A Flow Cytometry-based Assay to Identify Compounds That Disrupt Binding of Fluorescently-labeled CXC Chemokine Ligand 12 to CXC Chemokine Receptor 4

Published on: March 10, 2018

Oral Combinational Antiretroviral Treatment in HIV-1 Infected Humanized Mice

Oral Combinational Antiretroviral Treatment in HIV-1 Infected Humanized Mice

Published on: October 6, 2022

相关概念视频

Inhibitors of Viral Protein Synthesis

Inhibitors of Viral Protein Synthesis

Protein synthesis is indispensable for viral replication, as viruses lack the cellular machinery required for this process and must hijack the host's translational apparatus. In response, host cells deploy a critical innate immune defense involving interferons, specialized cytokines that play a central role in inhibiting viral propagation.Upon viral detection, infected cells release interferons that bind to receptors on adjacent uninfected cells, activating the JAK-STAT signaling pathway and...