• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

合成、计算机研究、-苯基苯甲酰胺的抗菌和抗真菌活性。

Synthesis, In Silico Study, Antibacterial and Antifungal Activities of -phenylbenzamides.

机构信息

Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya 60115, Indonesia.

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Malang 65151, Indonesia.

出版信息

Int J Mol Sci. 2023 Feb 1;24(3):2745. doi: 10.3390/ijms24032745.

DOI:10.3390/ijms24032745
PMID:36769066
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9917131/
Abstract

Antibiotic and antifungal resistance problems have been prevalent in recent decades. One of the efforts to solve the problems is to develop new medicines with more potent antibacterial and antifungal activity. -phenylbenzamides have the potential to be developed as antibacterial and antifungal medicine. This study aimed to synthesize -phenylbenzamides and evaluate their in silico and in vitro antibacterial and antifungal activities. The in silico studies conducted absorption, distribution, metabolism, excretion and toxicity (ADMET) predictions along with molecular docking studies. ADMET predictions used pkCSM software online, while the docking studies used MVD software (Molegro Virtual Docker version 5.5) on Aminoglycosid-2 ″-phosphotransferase-IIa (APH2 ″-IIa) enzyme with protein data bank (PDB) ID code 3HAV as antibacterial and aspartic proteinases enzyme (Saps) with PDB ID code 2QZX as an antifungal. In vitro, antibacterial and antifungal tests were carried out using the zone of inhibition (ZOI) method. The five -phenylbenzamides (-) were successfully synthesized with a high yield. Based on in silico and in vitro studies, compounds - have antibacterial and antifungal activities, where they can inhibit the growth of Gram-positive bacteria (), Gram-negative (), and . Therefore, compounds - can be developed as a topical antibacterial and antifungal agent.

摘要

抗生素和抗真菌耐药问题在最近几十年一直很普遍。解决这些问题的努力之一是开发具有更强抗菌和抗真菌活性的新药。-苯甲酰胺类化合物有可能被开发成抗菌和抗真菌药物。本研究旨在合成-苯甲酰胺类化合物，并评估其在体外和体内的抗菌和抗真菌活性。计算机辅助药物设计研究进行了吸收、分布、代谢、排泄和毒性（ADMET）预测以及分子对接研究。ADMET 预测使用在线 pkCSM 软件，而对接研究则使用 MVD 软件（Molegro Virtual Docker version 5.5）对氨基糖苷-2″-磷酸转移酶-IIa（APH2″-IIa）酶与蛋白数据库（PDB）ID 代码 3HAV 进行抗菌作用，对天冬氨酸蛋白酶酶（Saps）与 PDB ID 代码 2QZX 进行抗真菌作用。在体外，使用抑菌圈（ZOI）方法进行了抗菌和抗真菌测试。成功地以高产率合成了五种-苯甲酰胺类化合物（-）。基于计算机辅助和体外研究，化合物-具有抗菌和抗真菌活性，能够抑制革兰氏阳性菌（）、革兰氏阴性菌（）和 的生长。因此，化合物-可以开发为局部抗菌和抗真菌药物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/89cfef9d8c95/ijms-24-02745-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/ae8b469e63dc/ijms-24-02745-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/5dc2f1044250/ijms-24-02745-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/127a6146097e/ijms-24-02745-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/a7086b04f6e0/ijms-24-02745-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/2c728096cd95/ijms-24-02745-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/69f6c560b43d/ijms-24-02745-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/21383534a602/ijms-24-02745-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/89cfef9d8c95/ijms-24-02745-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/ae8b469e63dc/ijms-24-02745-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/5dc2f1044250/ijms-24-02745-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/127a6146097e/ijms-24-02745-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/a7086b04f6e0/ijms-24-02745-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/2c728096cd95/ijms-24-02745-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/69f6c560b43d/ijms-24-02745-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/21383534a602/ijms-24-02745-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1170/9917131/89cfef9d8c95/ijms-24-02745-g008.jpg

相似文献

1
Synthesis, In Silico Study, Antibacterial and Antifungal Activities of -phenylbenzamides.合成、计算机研究、-苯基苯甲酰胺的抗菌和抗真菌活性。
Int J Mol Sci. 2023 Feb 1;24(3):2745. doi: 10.3390/ijms24032745.
2
Novel 6-hydroxyquinolinone derivatives: Design, synthesis, antimicrobial evaluation, in silico study and toxicity profiling.新型6-羟基喹啉酮衍生物：设计、合成、抗菌评估、计算机模拟研究及毒性分析
J Comput Chem. 2021 Aug 15;42(22):1561-1578. doi: 10.1002/jcc.26693. Epub 2021 May 26.
3
Ligand-based design and synthesis of -Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by , approaches with SAR studies.基于配体的设计和合成 - 亚苄基-3,4-二甲氧基苯甲酰肼衍生物作为潜在的抗菌剂；通过 、SAR 研究评估 方法。
J Enzyme Inhib Med Chem. 2022 Dec;37(1):1098-1119. doi: 10.1080/14756366.2022.2063282.
4
Synthesis, in vitro biological evaluation and in silico molecular docking studies of novel β-lactam-anthraquinone hybrids.新型β-内酰胺-蒽醌杂合体的合成、体外生物学评价和计算机分子对接研究。
Bioorg Chem. 2020 Jan;95:103515. doi: 10.1016/j.bioorg.2019.103515. Epub 2019 Dec 17.
5
Antimicrobial activity of novel 5-benzylidene-3-(3-phenylallylideneamino)imidazolidine-2,4-dione derivatives causing clinical pathogens: Synthesis and molecular docking studies.新型 5-亚苄基-3-(3-苯丙烯亚胺基)咪唑烷-2,4-二酮衍生物对临床病原体的抗菌活性：合成与分子对接研究。
J Infect Public Health. 2020 Dec;13(12):1951-1960. doi: 10.1016/j.jiph.2020.09.017. Epub 2020 Oct 21.
6
Efficient Antibacterial/Antifungal Activities: Synthesis, Molecular Docking, Molecular Dynamics, Pharmacokinetic, and Binding Free Energy of Galactopyranoside Derivatives.高效的抗菌/抗真菌活性：半乳糖吡喃糖苷衍生物的合成、分子对接、分子动力学、药代动力学和结合自由能。
Molecules. 2022 Dec 26;28(1):219. doi: 10.3390/molecules28010219.
7
Design, synthesis, molecular docking study, and antibacterial evaluation of some new fluoroquinolone analogues bearing a quinazolinone moiety.设计、合成、分子对接研究及含喹唑啉酮片段的一些新型氟喹诺酮类似物的抗菌评价。
Daru. 2020 Dec;28(2):661-672. doi: 10.1007/s40199-020-00373-6. Epub 2020 Oct 8.
8
Fighting Antibiotic Resistance: New Pyrimidine-Clubbed Benzimidazole Derivatives as Potential DHFR Inhibitors.抗抗生素耐药性：新型嘧啶基联苯并咪唑衍生物作为潜在的 DHFR 抑制剂。
Molecules. 2023 Jan 4;28(2):501. doi: 10.3390/molecules28020501.
9
Synthesis, antimicrobial, SAR, PASS, molecular docking, molecular dynamics and pharmacokinetics studies of 5'--uridine derivatives bearing acyl moieties: POM study and identification of the pharmacophore sites.含酰基的 5'--尿苷衍生物的合成、抗菌、SAR、PASS、分子对接、分子动力学和药代动力学研究：多酸研究和药效团位点的鉴定。
Nucleosides Nucleotides Nucleic Acids. 2022;41(10):1036-1083. doi: 10.1080/15257770.2022.2096898. Epub 2022 Jul 7.
10
Screening of Phyllanthus niruri Root Phytoconstituents for Antibacterial, Antifungal, Anticancer, and Antiviral Activities by Molecular Docking Studies.采用分子对接研究筛选叶下珠根植物成分的抗菌、抗真菌、抗癌和抗病毒活性。
Adv Exp Med Biol. 2023;1423:133-147. doi: 10.1007/978-3-031-31978-5_11.

引用本文的文献

1
Synthesis and multifaceted exploration of dibenzoxepinones: antimicrobial and ct-DNA binding, DFT/TD-DFT, molecular docking and simulation studies.二苯并氧杂环庚三酮的合成与多方面探索：抗菌及与 ct-DNA 的结合、密度泛函理论/含时密度泛函理论、分子对接与模拟研究
RSC Adv. 2025 May 30;15(23):18089-18107. doi: 10.1039/d5ra01068c. eCollection 2025 May 29.

本文引用的文献

1
Synthesis, ADMET predictions, molecular docking studies, and anticancer activity of some benzoxazines against A549 human lung cancer cells.苯并恶嗪类化合物的合成、ADMET 预测、分子对接研究及其对 A549 人肺癌细胞的抗癌活性。
J Basic Clin Physiol Pharmacol. 2021 Jun 25;32(4):385-392. doi: 10.1515/jbcpp-2020-0433.
2
In silico approaches for screening molecular targets in Candida albicans: A proteomic insight into drug discovery and development.计算机方法在白念珠菌分子靶标筛选中的研究进展：从蛋白质组学角度探讨药物研发。
Eur J Pharmacol. 2019 Jan 5;842:64-69. doi: 10.1016/j.ejphar.2018.10.016. Epub 2018 Oct 13.
3
Revitalizing the drug pipeline: AntibioticDB, an open access database to aid antibacterial research and development.
振兴药物研发管线：抗生素数据库，一个开放获取的数据库，旨在助力抗菌药物研究与开发。
J Antimicrob Chemother. 2018 Sep 1;73(9):2284-2297. doi: 10.1093/jac/dky208.
4
DrugBank 5.0: a major update to the DrugBank database for 2018.DrugBank 5.0：2018 年 DrugBank 数据库的重大更新。
Nucleic Acids Res. 2018 Jan 4;46(D1):D1074-D1082. doi: 10.1093/nar/gkx1037.
5
Complete Genome Sequence of the Disinfectant Susceptibility Testing Reference Strain subsp. ATCC 6538.消毒剂敏感性测试参考菌株亚种ATCC 6538的全基因组序列。
Genome Announc. 2017 May 11;5(19):e00293-17. doi: 10.1128/genomeA.00293-17.
6
Synthesis, Antiphospholipase A₂, Antiprotease, Antibacterial Evaluation and Molecular Docking Analysis of Certain Novel Hydrazones.某些新型腙的合成、抗磷脂酶A₂、抗蛋白酶、抗菌评估及分子对接分析
Molecules. 2016 Dec 2;21(12):1664. doi: 10.3390/molecules21121664.
7
pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures.pkCSM：利用基于图的特征预测小分子的药代动力学和毒性特性。
J Med Chem. 2015 May 14;58(9):4066-72. doi: 10.1021/acs.jmedchem.5b00104. Epub 2015 Apr 22.
8
Complete Genome Sequence of the Quality Control Strain Staphylococcus aureus subsp. aureus ATCC 25923.质量控制菌株金黄色葡萄球菌亚种金黄色葡萄球菌ATCC 25923的全基因组序列
Genome Announc. 2014 Nov 6;2(6):e01110-14. doi: 10.1128/genomeA.01110-14.
9
Design, synthesis, characterization, and computational studies on benzamide substituted Mannich bases as novel, potential antibacterial agents.作为新型潜在抗菌剂的苯甲酰胺取代曼尼希碱的设计、合成、表征及计算研究
ScientificWorldJournal. 2014 Jan 19;2014:732141. doi: 10.1155/2014/732141. eCollection 2014.
10
Per diems in Africa: a counter-argument.在非带薪：一个反论。
Trop Med Int Health. 2010 Dec;15(12):1553-5. doi: 10.1111/j.1365-3156.2010.02644.x.