噻吩嘧啶作为潜在抗菌药物的QSAR研究

IF 0.3 Q4 PHARMACOLOGY & PHARMACY
Pranali A. Jadhav, Pratiksha Jadhav
{"title":"噻吩嘧啶作为潜在抗菌药物的QSAR研究","authors":"Pranali A. Jadhav, Pratiksha Jadhav","doi":"10.2174/0115748855266001231026063520","DOIUrl":null,"url":null,"abstract":"Background: Recent research has revealed promising antibacterial action for thienopyrimidines. To comprehend the underlying molecular features underlying their antibacterial potency, a thorough quantitative structure-activity relationship (QSAR) investigation is required. Objective: In order to clarify the structural parameters for effective antibacterial activity, we conducted QSAR analyses on a variety of thienopyrimidines in this work. Methods: Through the analysis of physicochemical properties and molecular descriptors, we aimed to develop predictive models that can guide the design of novel thienopyrimidine derivatives with enhanced antimicrobial potential. Result: It was discovered through the descriptor importance analysis that specific physicochemical characteristics, including lipophilicity, electronic distribution, and steric effects, significantly influenced the antibacterial efficacy of these drugs. Conclusion: The identified molecular characteristics and descriptors can be used to guide the development of new thienopyrimidine derivatives with higher antibacterial activity.","PeriodicalId":11004,"journal":{"name":"Current Drug Therapy","volume":null,"pages":null},"PeriodicalIF":0.3000,"publicationDate":"2023-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"QSAR Studies on Thienopyrimidines as Potential Antimicrobial Agents\",\"authors\":\"Pranali A. Jadhav, Pratiksha Jadhav\",\"doi\":\"10.2174/0115748855266001231026063520\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Background: Recent research has revealed promising antibacterial action for thienopyrimidines. To comprehend the underlying molecular features underlying their antibacterial potency, a thorough quantitative structure-activity relationship (QSAR) investigation is required. Objective: In order to clarify the structural parameters for effective antibacterial activity, we conducted QSAR analyses on a variety of thienopyrimidines in this work. Methods: Through the analysis of physicochemical properties and molecular descriptors, we aimed to develop predictive models that can guide the design of novel thienopyrimidine derivatives with enhanced antimicrobial potential. Result: It was discovered through the descriptor importance analysis that specific physicochemical characteristics, including lipophilicity, electronic distribution, and steric effects, significantly influenced the antibacterial efficacy of these drugs. Conclusion: The identified molecular characteristics and descriptors can be used to guide the development of new thienopyrimidine derivatives with higher antibacterial activity.\",\"PeriodicalId\":11004,\"journal\":{\"name\":\"Current Drug Therapy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.3000,\"publicationDate\":\"2023-11-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Current Drug Therapy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2174/0115748855266001231026063520\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHARMACOLOGY & PHARMACY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current Drug Therapy","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/0115748855266001231026063520","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHARMACOLOGY & PHARMACY","Score":null,"Total":0}
引用次数: 0

摘要

背景:最近的研究表明噻吩嘧啶具有良好的抗菌作用。为了了解其抗菌效力的潜在分子特征,需要进行彻底的定量构效关系(QSAR)研究。目的:对多种噻吩嘧啶类化合物进行QSAR分析,以明确其有效抗菌活性的结构参数。方法:通过对噻吩嘧啶的理化性质和分子描述符的分析,建立预测模型,指导设计具有增强抗菌潜力的新型噻吩嘧啶衍生物。结果:通过描述符重要性分析发现,亲脂性、电子分布、位阻效应等特定的理化特性显著影响了这些药物的抗菌效果。结论:所鉴定的分子特征和描述符可用于指导开发具有较高抗菌活性的新型噻吩嘧啶衍生物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
QSAR Studies on Thienopyrimidines as Potential Antimicrobial Agents
Background: Recent research has revealed promising antibacterial action for thienopyrimidines. To comprehend the underlying molecular features underlying their antibacterial potency, a thorough quantitative structure-activity relationship (QSAR) investigation is required. Objective: In order to clarify the structural parameters for effective antibacterial activity, we conducted QSAR analyses on a variety of thienopyrimidines in this work. Methods: Through the analysis of physicochemical properties and molecular descriptors, we aimed to develop predictive models that can guide the design of novel thienopyrimidine derivatives with enhanced antimicrobial potential. Result: It was discovered through the descriptor importance analysis that specific physicochemical characteristics, including lipophilicity, electronic distribution, and steric effects, significantly influenced the antibacterial efficacy of these drugs. Conclusion: The identified molecular characteristics and descriptors can be used to guide the development of new thienopyrimidine derivatives with higher antibacterial activity.
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
Current Drug Therapy
Current Drug Therapy PHARMACOLOGY & PHARMACY-
CiteScore
1.30
自引率
0.00%
发文量
50
期刊介绍: Current Drug Therapy publishes frontier reviews of high quality on all the latest advances in drug therapy covering: new and existing drugs, therapies and medical devices. The journal is essential reading for all researchers and clinicians involved in drug therapy.
×
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
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
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 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信