分子对接作为疾病管理中分子靶点的解释工具综述。

IF 1.6 4区 医学 Q4 BIOCHEMICAL RESEARCH METHODS Assay and drug development technologies Pub Date : 2024-01-01 DOI:10.1089/adt.2023.060
Divya Sahu, Lokendra Singh Rathor, Shradha Devi Dwivedi, Kamal Shah, Nagendra Singh Chauhan, Manju Rawat Singh, Deependra Singh
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引用次数: 0

摘要

分子对接是最常用的药物发现方法之一。通过对接,人们可以锁定目标分子,预测目标与配体之间的相互作用以及配体在不同位置的不同构象,从而发现新的治疗相关分子。预测结果表明了分子的有效性或开发的分子与靶点的不同亲和力。药物发现在开发具有不同分子结构的新药物分子方面发挥着重要作用,它能帮助我们治疗多种疾病。硅学方法帮助我们识别了由病毒、真菌、细菌、原生动物和其他影响人类健康的微生物引起的多种疾病。通过计算方法,我们可以对疾病症状进行分类,并针对此类预警信号使用现有药物。在对接过程之后,分子动力学计算技术有助于模拟原子和分子在固定时间内的物理运动,从而对系统进行动态评估。本综述试图说明分子对接在药物开发中的作用。
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A Review on Molecular Docking As an Interpretative Tool for Molecular Targets in Disease Management.

One of the most often utilized methods for drug discovery is molecular docking. With docking, one may discover new therapeutically relevant molecules by targeting the molecule and predicting the target-ligand interactions as well as different conformation of ligand at various positions. The prediction signifies the effectiveness of the molecule or the developed molecule having different affinity with target. Drug discovery plays an important role in the development of a new drug molecule of different moiety attached to it, which leads us in the management of several diseases. In silico approach led us to identification of numerous diseases caused by virus, fungi, bacteria, protozoa, and other microorganisms that affect human health. By means of computational approach, we can categorize disease symptoms and use the drugs available for such types of warning signs. After the docking process, molecular dynamics computational technique helps in the simulation of the physical movement of atoms and molecules for a fixed period of time, giving a view of the dynamic evaluation of the system. This review is an attempt to illustrate the role of molecular docking in drug development.

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来源期刊
Assay and drug development technologies
Assay and drug development technologies 医学-生化研究方法
CiteScore
3.60
自引率
0.00%
发文量
33
审稿时长
>12 weeks
期刊介绍: ASSAY and Drug Development Technologies provides access to novel techniques and robust tools that enable critical advances in early-stage screening. This research published in the Journal leads to important therapeutics and platforms for drug discovery and development. This reputable peer-reviewed journal features original papers application-oriented technology reviews, topical issues on novel and burgeoning areas of research, and reports in methodology and technology application. ASSAY and Drug Development Technologies coverage includes: -Assay design, target development, and high-throughput technologies- Hit to Lead optimization and medicinal chemistry through preclinical candidate selection- Lab automation, sample management, bioinformatics, data mining, virtual screening, and data analysis- Approaches to assays configured for gene families, inherited, and infectious diseases- Assays and strategies for adapting model organisms to drug discovery- The use of stem cells as models of disease- Translation of phenotypic outputs to target identification- Exploration and mechanistic studies of the technical basis for assay and screening artifacts
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