<br>3-甲酰色酮的 NiII 和 CoII 二元和三元复合物：光谱表征、抗菌活性、对接和建模研究,RSC Advances

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3-甲酰色酮的 NiII 和 CoII 二元和三元复合物：光谱表征、抗菌活性、对接和建模研究
RSC Advances ( IF 3.9 ) Pub Date : 2022-10-19 , DOI: 10.1039/d2ra03475a
Noha Nabil ₁ , Omima M I Adly ₁ , Magdy Shebl ₁ , Ali Taha ₁ , Fatma Samy ₁

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3-甲酰色酮 (L) 与具有不同阴离子（乙酸根、高氯酸根、硝酸根和氯化物）的 Ni( II ) 和 Co( II ) 离子反应，生成一系列二元和三元八面体配合物，其通式为 [ML _n L' _m X _y (S) _a ]Z _y · b S，其中 M = Ni 或 Co， n = 1–3，L′ = 辅助配体 = 8-羟基喹啉或 1,10-菲咯啉， m = 1 或 2，X = 乙酸盐或氯化物， y = 0 或 2，S = H ₂ O 或 MeOH， a = 0–2，Z = 硝酸盐或高氯酸盐， b = 0–1.5。元素和热分析以及红外、电子、质量、磁化率和摩尔电导率测量已成功用于表征色酮配合物的结构。色酮配体通过其甲酰基和γ-吡喃酮氧原子充当中性二齿配体。所获得的复合物对于二元复合物以1:2和1:3M:L的摩尔比形成，对于三元复合物以1:2:1和1:1:1M:L:L'的摩尔比形成。使用 Coats-Redfern 方程估计和解释了热降解步骤的动力学参数。合成的复合物表现出抗菌活性，对白色念珠菌和枯草芽孢杆菌具有较高的活性。对接研究显示其抗菌活性具有良好的一致性。使用 Hyperchem 在PM3水平上对合成的复合物进行分子建模，计算出的结构与实验数据相关。

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NiII and CoII binary and ternary complexes of 3-formylchromone: spectroscopic characterization, antimicrobial activities, docking and modeling studies

Reactions of 3-formylchromone (L) with Ni(II) and Co(II) ions having different anions (acetate, perchlorate, nitrate, and chloride) yielded a series of binary and ternary octahedral complexes with the general formula [ML_nL′_mX_y(S)_a]Z_y·bS, where M = Ni or Co, n = 1–3, L′ = auxiliary ligand = 8-hydroxyquinoline or 1,10-phenanthroline, m = 1 or 2, X = acetate or chloride, y = 0 or 2, S = H₂O or MeOH, a = 0–2, Z = nitrate or perchlorate and b = 0–1.5. Elemental and thermal analyses and infra-red, electronic, mass, magnetic susceptibility and molar conductivity measurements were successfully utilized to characterize the structures of the chromone complexes. The chromone ligand acts as a neutral bidentate ligand through its formyl and γ-pyrone oxygen atoms. The obtained complexes were formed with molar ratios 1 : 2 and 1 : 3 M : L for the binary and 1 : 2 : 1 and 1 : 1 : 1 M : L : L′ for the ternary complexes. The kinetic parameters of the thermal degradation steps were estimated and explained using the Coats–Redfern equations. The synthesized complexes showed antimicrobial activity with higher activity toward Candida albicans and Bacillus subtilis. Docking studies showed good agreement with the antimicrobial activity. Molecular modeling of the synthesized complexes was performed using Hyperchem at the PM3 level and the calculated structures correlate with the experimental data.

更新日期：2022-10-19

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