Synthesis, multi-target evaluation and DFT analysis of 6-hydroxychromone derived hydrazones with carbonic anhydrase I–II/acetylcholinesterase inhibition and antioxidant activity
Wajeeha Zareen, Nadeem Ahmed, Feyzi Sinan Tokalı, Talha Islam, Mariya al-Rashida, Ayşe Merve Senol, Orhan Uluçay, Ahmed M. Tawfeek, Parham Taslimi, Zahid Shafiq, MW Islam
原始摘要（英文原文）· Original abstract
values ranging from 52.36 to 60.84 µM. Molecular docking studies described the nature of binding affinities between the synthesized compounds and enzyme targets. DFT-based FMO, MEP, and reactivity analyses demonstrated that the chromone-hydrazone derivatives exhibit narrow HOMO-LUMO gaps and well-defined electrostatic surfaces, supporting their suitability for efficient charge transfer and biological interaction. Moreover, computational simulations and ADME analysis proved that all of the synthesized molecules were druggable with good inhibitory potential.