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首页> 外文期刊>Structural Chemistry >Synthesis, characterization and biological evaluation of novel 2,2 '-((1,2-diphenylethane-1,2-diylidene)bis(azanylylidene))bis(pyridin-3-ol)and metal complexes: molecular docking and in silico ADMET profile
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Synthesis, characterization and biological evaluation of novel 2,2 '-((1,2-diphenylethane-1,2-diylidene)bis(azanylylidene))bis(pyridin-3-ol)and metal complexes: molecular docking and in silico ADMET profile

机译：新型2,2' - （（1,2-二苯基乙烷-1,2-二亚二乙烯）双（吡啶-3-醇）和金属配合物的合成，表征和生物学评价：分子对接和硅壳 轮廓

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A novel series of bio vital Schiff base ligand and transition metal complexes was prepared from benzil, 2-amino-3-hydroxy pyridine and metal chlorides. The synthesized compounds were characterized by physicochemical measurements like elemental analysis, magnetic susceptibility, molar conductance and multispectral analysis like Fourier transform, electronic absorption, nuclear magnetic resonance, electron paramagnetic resonance, ESI-mass spectroscopy, XRD and scanning electron microscopy. Based on the spectral results, the synthesized compounds are in crystalline nature and copper complex has square planar geometry. Conversely, cobalt, nickel and zinc complexes have tetrahedral geometry. Furthermore, the biological potential of the synthesized compounds is analysed by DNA binding and cleavage analysis and antimicrobial, anticancer, apoptosis and antioxidant inspections. The DNA binding analysis was performed using UV absorption titration and hydrodynamic experiments, which unveiled that the prepared compounds could be interconnected with calf thymus DNA by the way of intercalative mode. The mode of intercalation is further supported by docking investigations with nucleic acid and Bowman-Birk inhibitor. The DNA cleaving analysis implied that Cu(II) complex has eminent cleaving ability to split up the pUC18 DNA with an oxidising agent. Additionally, the anti-pathogenic screening studies explained that the complexes have antimicrobial skill against selected microbes. The anti-carcinogenic talent of the compounds is scrutinized on human cancer cell lines, which revealed that the prepared compounds possess good anticancer proficiency. During Hoechst staining analysis, the synthesized compounds have undergone the morphological moderations and succeeding cell death. The free radical scavenging investigations display that the metal complexes hold the suited talent to hunt the OH radical effectively. The prediction of in silico ADMET belongings found out that synthesized compounds acquire substantial drug-likeness characters based on Lipinski's rules.
机译：从苯齐尔，2-氨基-3-羟基吡啶和金属氯化物制备了一种新型的生物重要席夫碱配体和过渡金属配合物。通过傅里叶变换，电子吸收，核磁共振，电子顺磁共振，ESI质谱，XRD和扫描电子显微镜等元素分析，磁易感性，摩尔电导和多光谱分析等物质化学测量，其特征在于元素分析，磁化率，摩尔电导和多光谱分析。基于光谱结果，合成化合物是结晶性质，铜络合物具有方形平面几何形状。相反，钴，镍和锌络合物具有四面体几何形状。此外，通过DNA结合和切割分析和抗微生物，抗癌，细胞凋亡和抗氧化剂检查分析合成化合物的生物潜力。使用紫外吸收滴定和流体动力学实验进行DNA结合分析，其推出该制备的化合物可以通过插入模式与小腿胸腺DNA与CALF胸腺DNA相互连接。通过将研究与核酸和弓曼 - 桦克抑制剂对接研究进一步支持嵌入方式。 DNA切割分析暗示Cu（II）复合物具有卓越的切割能力，将PUC18 DNA与氧化剂分开。另外，抗病原筛查研究解释说，复合物对选定的微生物具有抗微生物技能。在人癌细胞系上审查化合物的抗致癌人才，透露，制备的化合物具有良好的抗癌熟练程度。在Hoechst染色分析期间，合成化合物经历了形态调节和后续细胞死亡。自由基清除调查显示，金属配合物持有适合的人才才能有效地捕捉OH。在硅拍摄剂中的预测发现，合成化合物基于Lipinski的规则获取大量的药物相似性。

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