文献类型：期刊文献

英文题名：Novel acylhydrazone derivatives incorporating purine units: Design, synthesis, X-ray crystal structure, bioactivity evaluation, molecular docking and DFT calculations

作者：Bai, Song Wan, Suran Wu, Rong Li, Miao Tang, Shouying Wang, Fang Chen, Lijun Lv, Xiaokang

第一作者：柏松

通信作者：Bai, S[1];Wan, SR[1];Bai, S[2];Bai, S[3]|[14440625ef7c60d4893dd]柏松;[144409b159ce598c03843]柏松;

机构：[1]Guizhou Ind Polytech Coll, Guiyang 550008, Peoples R China;[2]Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China;[3]Guizhou Univ, Natl Key Lab Green Pesticide, Key Lab Green Pesticide & Agr Bioengn, Minist Educ, Guiyang 550025, Peoples R China

第一机构：Guizhou Ind Polytech Coll, Guiyang 550008, Peoples R China

通信机构：corresponding author), Guizhou Ind Polytech Coll, Guiyang 550008, Peoples R China;corresponding author), Guizhou Inst Technol, Sch Chem Engn, Guiyang 550003, Peoples R China;corresponding author), Guizhou Univ, Natl Key Lab Green Pesticide, Key Lab Green Pesticide & Agr Bioengn, Minist Educ, Guiyang 550025, Peoples R China.|贵州理工学院化学工程学院;贵州理工学院;

年份：2026

卷号：1353

外文期刊名：JOURNAL OF MOLECULAR STRUCTURE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:001623069200004)】；

基金：The authors gratefully acknowledge the Basic Research Project of Guizhou Province (Grant No. Qian Ke He Ji Chu MS [2025] 003), Science and Technology Planning Project of Guizhou Province (Grant No. Qian Ke He Ji Chu ZK [2022]Zhong Dian 025), High-Level Talent Initial Funding of Guizhou Industry Polytechnic College (Grant No. 2023-RC-01), The Opening Foundation of the Key Laboratory of Green Pesticide and Agricultural Bioengineering, the Ministry of Education, Guizhou University (Grant No. Qian Jiao Ji [2022]433), Guizhou Provincial Department of Education Youth Science and Technology Talent Growth Project (Grant No. Qian Jiao Ji [2024]292 Hao & Grant No. Qian Jiao Ji [2024]293 Hao). Guizhou Industry Polytechnic College Science and Technology Innovation Team Project (Grant No. 2023CXTD03), Guizhou Industry Polytechnic College Faculty-level Research Project (Grant No. 2023ZK10 & Grant No. 2023ZK11).

语种：英文

外文关键词：Acylhydrazone derivatives; Purine; Crystal structure; Antibacterial activity; Antibacterial mechanisms; Density functional theory (DFT) calculation

摘要：A series of acylhydrazone derivatives containing a purine moiety were designed and synthesized through a Schiff base reaction. Their structures were confirmed using techniques such as 1H NMR, 13C NMR, and HRMS. In particular, the structure of compound B13 was further elucidated by single-crystal X-ray diffraction. Biological activity tests revealed that some of the target compounds exhibited significant inhibitory activity against Xanthomonas oryzae pv. oryzicola (Xoc), the causal agent of rice bacterial blight, and Xanthomonas axonopodis pv. citric (Xac), the causal agent of citrus canker. Compound B7 showed particularly prominent inhibitory effects against Xoc (EC50 = 31.7 mu g/mL), with an activity more than twice that of the control agent thiodiazole copper (EC50 = 83.9 mu g/mL). Mechanism of action studies indicated that B7 may exert antibacterial effects by inhibiting extracellular polysaccharide synthesis, enhancing cell membrane permeability, and altering bacterial morphology. Further density functional theory (DFT) calculations revealed that B7 possesses high chemical reactivity and electronic stability. Molecular docking and dynamics simulations confirmed a stable binding conformation and favorable dynamic characteristics between B7 and the target protein. Safety assessment indicated that B7 had no adverse effects on rice growth. This study provides a theoretical basis and candidate molecules for the development of novel antibacterial agents.