Design, synthesis, characterization, and antimicrobial potential of peptide derivatives of jurubidine: <i>in-vitro</i> and <i>in-silico</i> study

Herein, we report the synthesis of peptide derivatives of Jurubidine (<b>2a–2h</b>) with a significant yield ranging from 79 to 88% which were characterised by ¹H NMR,¹³C NMR, Mass, and IR spectroscopy. Thereafter, we investigated their antimicrobial and antifungal potency through minimum inhibitory concentration (MIC), and virtually predict the possible mechanism of inhibition <i>via</i> targeting three key proteins. The antimicrobial activity for all the compounds ranging from 100 ± 2.20 to 220 ± 2.65 µg/mL against microbial strains was better than the reference drugs. The compounds <b>2g</b> and <b>2h</b> were having better MIC values against all the bacterial strains and also against fungal strains. Physiochemical properties and toxicity profile illustrated that <b>2h</b> followed by <b>2f</b> and <b>2g</b> were the best suitable drug candidate with high GI-absorption. In conclusion, <b>2g</b> (dipeptide derivative) was found to be most potent antifungal whereas <b>2h</b> (monopeptide derivative) was the most potent antibacterial compound.

本研究报道了朱鲁比定（Jurubidine）的肽类衍生物（<b>2a–2h</b>）的合成工艺，该系列化合物的收率区间为79%~88%，并通过氢核磁共振谱（¹H NMR）、碳核磁共振谱（¹³C NMR）、质谱（Mass）及红外光谱（IR spectroscopy）对其结构进行了系统表征。随后，本研究借助最低抑菌浓度（minimum inhibitory concentration, MIC）实验评估了该类化合物的抗菌与抗真菌活性，并通过靶向三种关键蛋白的方式，虚拟预测了其潜在的抑菌作用机制。所有受试化合物对各类微生物菌株的抗菌活性范围为100±2.20 μg/mL至220±2.65 μg/mL，均优于对照药物。其中，化合物<b>2g</b>与<b>2h</b>对所有受试细菌菌株及真菌菌株均表现出更优的最低抑菌浓度值。理化性质与毒性评价结果显示，<b>2h</b>、其次为<b>2f</b>与<b>2g</b>为最具开发潜力的候选药物，其胃肠道吸收（GI-absorption）性能优异。综上，<b>2g</b>（二肽衍生物）被证实为活性最强的抗真菌候选化合物，而<b>2h</b>（单肽衍生物）则为活性最强的抗菌候选化合物。

搜集汇总

背景与挑战

背景概述

该数据集聚焦于jurubidine肽衍生物的设计、合成与表征，通过体外实验和计算机模拟研究评估其抗菌和抗真菌潜力。研究发现，衍生物2g和2h表现出优异的抗菌活性，其中2g为强效抗真菌化合物，2h为强效抗菌化合物，且2h、2f和2g在理化性质和毒性方面显示出良好的药物候选潜力。数据集涵盖了合成方法、表征技术、活性测试结果及分子对接分析，适用于生物化学、药理学和微生物学等领域的研究与应用。