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Spectroscopic characterization, DFT calculations, antimicrobial activity, and molecular docking studies of 5-methoxy-1H-benzo[d]imidazole and its Ag(I) complex
Polyhedron ( IF 2.4 ) Pub Date : 2024-01-26 , DOI: 10.1016/j.poly.2024.116868
Ceyhun Kucuk , Sibel Celik , Senay Yurdakul , Belgin Erdem

The 5-methoxy-1H-benzo[]imidazole and the its silver(I) complex were characterized using elemental analysis and spectroscopic methods (H NMR, FT-IR, and UV–Vis). To compare the spectroscopic results and establish the molecular structures of the free ligand and its metal complex, density functional theory (DFT) computations were performed. Quantum chemical properties were theoretically calculated. Finally, In vitro antimicrobial activity and molecular docking studies were performed.

中文翻译:

5-甲氧基-1H-苯并[d]咪唑及其Ag(I)配合物的光谱表征、DFT计算、抗菌活性和分子对接研究

使用元素分析和光谱方法(1H NMR、FT-IR 和 UV-Vis)对 5-甲氧基-1H-苯并[]咪唑及其银 (I) 配合物进行了表征。为了比较光谱结果并建立游离配体及其金属配合物的分子结构,进行了密度泛函理论(DFT)计算。从理论上计算了量子化学性质。最后进行了体外抗菌活性和分子对接研究。
更新日期:2024-01-26
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