Schiff base ligands comprising heterocyclic moieties deserve distinct consideration because of their excellent chemotherapeutic and antioxidant properties as biologically active agents. In present investigation, two novel heterocyclic triazole derived Schiff base ligands have been synthesized using 3-chlorobenzaldehyde (L1), 4-methoxybenzaldehyde (L2) with 1H-1,2,4-triazol-3-amine backbone that are biologically active. Mn(II) complexes have been synthesized by combing ligands in 1:2 molar ratio (metal:ligand), their structure and bonding nature are recognised by respective physical, spectral and analytical data. The ligands (L1 & L2) and their metal complexes are characterized by elemental analyses, electronic, FT-IR, 1H and 13C NMR and EPR spectroscopy techinques. Antimicrobial activity of the synthesized L1, L2 and their metal complexes are tested against Bacillus subtilis (Gram-positive, catalase-positive bacterium) as well as Fungi namely Phylium Aphanidematum, Macrophomina phasiolina, Fusarium oxysporum. Both the ligands and metal complexes exhibit excellent antimicrobial activity under low inhibitory concentration such MIC ≤ 250 μg/mL. Upon co-ordination, antimicrobial properties have been enhanced by 21%. The anticancer activity of the synthesized complex has been investigated against human tumour cell lines (Breast cancer MCF-7 cells) demonstrated that L1M complex displays potent inhibition against MCF-7. Using this molecular docking study, we can predict the complex–biomolecular interaction and it plays vital role in the drug discovery and also it is a step by step process which is used to place synthesised compounds into the binding sites of the DNA molecule. Further, Molecular DNA docking results demonstrated encouraging responses, thereby opening up new avenues for the application of the synthesized inorganic triazole derivative complexes as leads for the development of novel anti-cancer drugs.

中文翻译：

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包含 Mn(II) 复合物的杂环三唑衍生的希夫碱配体的合成、表征和生物学评价：其 DNA/蛋白质结合对接和抗癌活性研究的意义

包含杂环部分的席夫碱配体值得特别考虑，因为它们作为生物活性剂具有出色的化学治疗和抗氧化特性。在目前的研究中，使用具有生物活性的 3-氯苯甲醛 (L1)、4-甲氧基苯甲醛 (L2) 和 1H-1,2,4-三唑-3-胺骨架合成了两种新型杂环三唑衍生的席夫碱配体。Mn(II) 配合物是通过以 1:2 的摩尔比（金属：配体）结合配体合成的，它们的结构和键合性质由各自的物理、光谱和分析数据识别。配体（L1 和 L2）及其金属配合物的特征在于元素分析、电子、FT-IR、1H 和 13C NMR 和 EPR 光谱技术。合成的 L1 的抗菌活性，L2 及其金属配合物针对枯草芽孢杆菌（革兰氏阳性、过氧化氢酶阳性细菌）以及真菌即 Phylium Aphanidematum、Macrophomina phasiolina、尖孢镰刀菌进行了测试。配体和金属配合物在低抑菌浓度下均表现出优异的抗菌活性，如 MIC ≤ 250 μg/mL。经过协调，抗菌性能提高了 21%。合成的复合物对人类肿瘤细胞系（乳腺癌 MCF-7 细胞）的抗癌活性进行了研究，结果表明 L1M 复合物对 MCF-7 显示出有效的抑制作用。利用这项分子对接研究，我们可以预测复杂的生物分子相互作用，它在药物发现中起着至关重要的作用，而且它是一个循序渐进的过程，用于将合成的化合物置于 DNA 分子的结合位点。此外，分子 DNA 对接结果显示出令人鼓舞的反应，从而为合成的无机三唑衍生物复合物的应用开辟了新途径，作为开发新型抗癌药物的先导。