Department of Chemical Engineering, MNIT, Jaipur, 302017, India.
Department of Chemistry, S.S. Jain Subodh P.G. College, Jaipur, 302004, India.
Environ Sci Pollut Res Int. 2023 Feb;30(8):20874-20886. doi: 10.1007/s11356-022-23633-1. Epub 2022 Oct 19.
The synthesis, reactivity, structure, antimicrobial potential, and antioxidant property of some Schiff bases were extensively studied experimentally and theoretically using the BLYP method of DFT (density functional theory). Schiff bases formed with the interaction of salicylaldehyde and amino alcohols in a 1:1 molar ratio in ethanol. The physicochemical and spectroscopic investigations decide the plausible structure of these newly synthesized Schiff bases. The computational study can assess the molecular orbitals, chemical reactivity, stability, and molecular electrostatic potential of Schiff bases. The thermodynamic parameters and optimized structures of Schiff bases in the gaseous state investigated by the BLYP method of DFT. The evaluation of Schiff bases possesses antimicrobial resistance against gram-negative (Pseudomonas aeruginosa) and (Bacillus cereus)gram-positive bacterial strains as well as fungal strains (Candida albicans and Penicillium chrysogeum). The MIC (minimum inhibitory concentration) of all Schiff bases against Bacillus cereus was found in the range of 250 to 1200 µg. The MIC values of LH, LH, and LH against Penicillium chrysogeum were 400, 600, and 800 µg, respectively, whereas the MIC value of LH against Candida albicans was 600 µg. The free radical scavenging activity by the DPPH method was used to access potential antioxidant activity in Schiff bases.
使用密度泛函理论（DFT）中的 BLYP 方法，从实验和理论两方面广泛研究了一些希夫碱的合成、反应性、结构、抗菌潜力和抗氧化性能。希夫碱是通过水杨醛与氨基醇以 1:1 摩尔比在乙醇中相互作用形成的。物理化学和光谱研究决定了这些新合成希夫碱的可能结构。计算研究可以评估希夫碱的分子轨道、化学反应性、稳定性和分子静电势。通过 DFT 的 BLYP 方法研究了希夫碱在气态下的热力学参数和优化结构。评估希夫碱对革兰氏阴性（铜绿假单胞菌）和革兰氏阳性（蜡样芽孢杆菌）细菌菌株以及真菌菌株（白色念珠菌和黄曲霉）具有抗菌耐药性。所有希夫碱对蜡样芽孢杆菌的 MIC（最小抑菌浓度）均在 250 至 1200µg 范围内。LH、LH 和 LH 对黄曲霉的 MIC 值分别为 400、600 和 800µg，而 LH 对白色念珠菌的 MIC 值为 600µg。通过 DPPH 法测定清除自由基的活性，评估希夫碱的潜在抗氧化活性。
