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
{"title":"分子对接作为疾病管理中分子靶点的解释工具综述。","authors":"Divya Sahu, Lokendra Singh Rathor, Shradha Devi Dwivedi, Kamal Shah, Nagendra Singh Chauhan, Manju Rawat Singh, Deependra Singh","doi":"10.1089/adt.2023.060","DOIUrl":null,"url":null,"abstract":"<p><p>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. <i>In silico</i> 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.</p>","PeriodicalId":8586,"journal":{"name":"Assay and drug development technologies","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A Review on Molecular Docking As an Interpretative Tool for Molecular Targets in Disease Management.\",\"authors\":\"Divya Sahu, Lokendra Singh Rathor, Shradha Devi Dwivedi, Kamal Shah, Nagendra Singh Chauhan, Manju Rawat Singh, Deependra Singh\",\"doi\":\"10.1089/adt.2023.060\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>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. <i>In silico</i> 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.</p>\",\"PeriodicalId\":8586,\"journal\":{\"name\":\"Assay and drug development technologies\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Assay and drug development technologies\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://doi.org/10.1089/adt.2023.060\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Assay and drug development technologies","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1089/adt.2023.060","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
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。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
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
期刊最新文献
Ligandrol Ameliorates High-Fat Diet- and Streptozotocin-Induced Type 2 Diabetes Mellitus and Prevents Pancreatic Islets Degeneration. Unlocking Antioxidant-Anticancer Synergy: An Exploration of Therapeutic Bioactives from Methanolic Extracts of Rubus ellipticus and Boerhavia diffusa Using HeLa Cell Line. Drug Repurposing Patent Applications: April-June 2024. Polyherbal Antiacne Gel: In Vitro Antibacterial Activity and Efficacy Evaluation Against Cutibacterium acnes. Synthesis of Novel Acrylamide Graft Copolymer of Acacia nilotica Gum for the Stabilization of Melatonin Nanoparticles for Improved Therapeutic Effect: Optimization Using (3)2 Factorial Design.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1