Synthesis, biological activities and computational studies of bis-Schiff base derivatives of 4-hydroxyacetophenone: insights from an in vitro , molecular docking and dynamics simulation approach

作者：Gul Badshah, Aftab Alam, Muhammad Ayaz, Ahmed A. Elhenawy, Imtiaz Ahmad, Shujaat Ahmad, Muhammad Usman, Ashwag S. Alanazi, Abdul Latif, Mumtaz Ali, Manzoor Ahmad · 发表于：RSC Advances · 年份：2025 · DOI：10.1039/d5ra01367d · 被引用次数：8 · 研究领域：Cholinesterase and Neurodegenerative Diseases、Computational Drug Discovery Methods、Synthesis and biological activity

= 104.8 ± 1.83 and 156.8 ± 1.83 μM), while the remaining compounds were found to be good-to-less active. Compound 2j displayed the most significant inhibition against AChE and BuChE among the tested bis-Schiff base derivatives, thus emerging as a superior compound to the standard galantamine. The highest activity of this compound is because of the favourable molecular interactions such as strong electrophilicity, high softness and a small energy gap. Molecular docking indicates that the compound 2j acts as a dual inhibitor owing to the formation of hydrophobic and polar interactions. The key structural features that include bromo benzyl and 2-methoxyphenol groups play a vital role in its efficacy, making it a more powerful inhibitor than the standard galantamine.