Synthesis, Molecular Docking and Evaluation of Hetaryl Fragment Tagged 1H-1,2,4-Triazole Derivatives As Nematicidal Agents

IF 0.4 Q4 CHEMISTRY, MULTIDISCIPLINARY Jordan Journal of Chemistry Pub Date : 1900-01-01 DOI:10.47014/16.1.1
{"title":"Synthesis, Molecular Docking and Evaluation of Hetaryl Fragment Tagged 1H-1,2,4-Triazole Derivatives As Nematicidal Agents","authors":"","doi":"10.47014/16.1.1","DOIUrl":null,"url":null,"abstract":"New hetaryl fragment tagged 1H-1,2,4-triazole derivatives 7a-l were designed and synthesized via Suzuki coupling between the bromo derivatives 4-6, which were used as key intermediates for the synthesis of our targets and the appropriate boronic acid. The structures of the newly synthesized compounds were unambiguously confirmed through physico-chemical analysis (1H, 13C NMR and mass spectra). Six synthesized 1,2,4-triazole derivatives were selected to evaluate the potential nematocidal effect and to analyze their structure-activity relationships. Nematocidal activity of the compounds at (50, 100, 200, 300, 400 and 500 µM) was tested against Bursaphelenchus xylophilus nematode wherein the best activity was recorded for compound 7e (52.1% ± 1.8 mortality at 100 µM). The highest mortality rates of 88% and 55% were observed for 7e and 7h, respectively at 500 μM after exposure for 6 h. The molecular docking of compounds 7e, 7h and 7g has been studied and its results revealed that the newly designed hetaryl fragment tagged 1H-1,2,4-triazole derivatives bind to the hydrophobic pocket and polar contact with high affinity.","PeriodicalId":14654,"journal":{"name":"Jordan Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.4000,"publicationDate":"1900-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Jordan Journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.47014/16.1.1","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1

Abstract

New hetaryl fragment tagged 1H-1,2,4-triazole derivatives 7a-l were designed and synthesized via Suzuki coupling between the bromo derivatives 4-6, which were used as key intermediates for the synthesis of our targets and the appropriate boronic acid. The structures of the newly synthesized compounds were unambiguously confirmed through physico-chemical analysis (1H, 13C NMR and mass spectra). Six synthesized 1,2,4-triazole derivatives were selected to evaluate the potential nematocidal effect and to analyze their structure-activity relationships. Nematocidal activity of the compounds at (50, 100, 200, 300, 400 and 500 µM) was tested against Bursaphelenchus xylophilus nematode wherein the best activity was recorded for compound 7e (52.1% ± 1.8 mortality at 100 µM). The highest mortality rates of 88% and 55% were observed for 7e and 7h, respectively at 500 μM after exposure for 6 h. The molecular docking of compounds 7e, 7h and 7g has been studied and its results revealed that the newly designed hetaryl fragment tagged 1H-1,2,4-triazole derivatives bind to the hydrophobic pocket and polar contact with high affinity.
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
Hetaryl片段标记1h -1,2,4-三唑类杀线虫剂的合成、分子对接及评价
通过溴衍生物4-6之间的Suzuki偶联,设计并合成了标记1h -1,2,4-三唑衍生物7a-l的新己基片段,并将其作为合成目标物和合适硼酸的关键中间体。通过物理化学分析(1H, 13C NMR和质谱)明确了新合成化合物的结构。选择6个合成的1,2,4-三唑衍生物,评价其潜在的杀线虫作用,并分析其构效关系。测定了化合物在(50、100、200、300、400和500µM)下的杀线虫活性,其中化合物7e在100µM下的杀线虫活性最高(52.1%±1.8)。在500 μM下暴露6h后,7e和7h的死亡率最高,分别为88%和55%。对化合物7e、7h和7g的分子对接进行了研究,结果表明,新设计的带有1h -1,2,4-三唑衍生物的己烯基片段与疏水袋和极性接触具有高亲和力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Jordan Journal of Chemistry
Jordan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
0.50
自引率
0.00%
发文量
7
期刊最新文献
Synthesis and Antimicrobial Activity of Some Piperid-4-one Derivatives against Bacterial Strains Preparation, Characterization and Antimicrobial Activity of Pd(II), Zn(II) and Cu(II) Complexes of Benzimidazoles and Schiff Bases Including Ferrocene Group Ethnomedicinal Uses, Antidiabetic, Antioxidant and Anti-inflammatory Activity of Gmelina arborea Roxb. and Its Bioactive Compounds: A Review Determination and Classification of Jordanian Propolis Samples According to Their Elemental Profile Chromatographic and Automated Spectrophotometric Determination of Some Antipsychotic Drugs in Pharmaceutical Products
×
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