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基于1,4-二苯基哌嗪部分的新型杂化杂环：通过汉茨希和比吉内利反应合成、分子对接模拟及抗菌活性

Novel Hybrid Heterocycles Based on 1,4-Diphenylpiperazine Moiety: Synthesis via Hantzsch and Biginelli Reactions, Molecular Docking Simulation, and Antimicrobial Activities.

作者信息

Diab Hadeer M, Salem Mostafa E, Abdellatif Manal, Soliman Mona M, Abdelhamid Ismail A, Elwahy Ahmed H M, Raza Nadeem, El-Gabry Yassmen A

机构信息

Department of Chemistry, Faculty of Science, Cairo University, P.O. 12613, Giza 12613, Egypt.

Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box, 90905, Riyadh 11623, Saudi Arabia.

出版信息

ACS Omega. 2025 Aug 14;10(33):38014-38033. doi: 10.1021/acsomega.5c05245. eCollection 2025 Aug 26.

DOI:10.1021/acsomega.5c05245
PMID:40893286
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12391946/
Abstract

In this study, we have developed new hybrid compounds by connecting bis-heterocycles with the 1,4-diphenylpiperazine core. This is performed by combining 4,4'-(piperazine-1,4-diyl)-dibenzaldehyde with the necessary reagents via Hantzsch and Biginelli reactions. The structures of the newly synthesized compounds are determined by elemental analysis, H NMR, C NMR, IR, and mass spectrometry (MS) spectra. The antimicrobial activities of the tested compounds were evaluated. Compounds and exhibited notable antibacterial effects, whereas compound showed antifungal activity, and compound demonstrated antibacterial and antifungal properties. Molecular docking studies against tyrosinase (UniProt ID: P06845.TYRO_STRGA) revealed that compounds and achieved the highest binding affinity (Δ = - 9.1 kcal/mol), forming 12 and 3 interactions, respectively.

摘要

在本研究中，我们通过将双杂环与1,4 - 二苯基哌嗪核心相连，开发了新的杂化化合物。这是通过4,4' -（哌嗪 - 1,4 - 二基） - 二苯甲醛与必要试剂经汉茨希反应和比吉内利反应来实现的。新合成化合物的结构通过元素分析、氢核磁共振（¹H NMR）、碳核磁共振（¹³C NMR）、红外光谱（IR）和质谱（MS）光谱确定。对测试化合物的抗菌活性进行了评估。化合物[具体化合物编号未给出]和[具体化合物编号未给出]表现出显著的抗菌作用，而化合物[具体化合物编号未给出]显示出抗真菌活性，化合物[具体化合物编号未给出]表现出抗菌和抗真菌特性。针对酪氨酸酶（UniProt ID：P06845.TYRO_STRGA）的分子对接研究表明，化合物[具体化合物编号未给出]和[具体化合物编号未给出]具有最高的结合亲和力（Δ = - 9.1千卡/摩尔），分别形成12个和3个相互作用。

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