噻吩嘧啶作为潜在抗菌药物的QSAR研究

IF 0.3 Q4 PHARMACOLOGY & PHARMACY Current Drug Therapy Pub Date : 2023-11-10 DOI:10.2174/0115748855266001231026063520
Pranali A. Jadhav, Pratiksha Jadhav
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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。
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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.
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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.
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