Abstract：
In an effort to discover potential acetylcholinesterase (AChE) and carbonic anhydrase (CA) inhibitors, a novel series of organohalogen chalcone derivatives (12-20, 23-30) was synthesized, and their chemical structures were characterized by spectral analysis. They showed a highly potent inhibition effect on AChE and hCAs (Ki values range from 5.07 ± 0.062 to 65.53 ± 4.36 nM for AChE, 13.54 ± 2.55 to 94.11 ± 10.39 nM for hCA I, and 5.21 ± 0.54 to 57.44 ± 3.12 nM for hCA II). In addition, the chalcone derivatives with the highest inhibitor score docked into the active site of the indicated metabolic enzyme receptors, and their absorption, metabolism, and toxic properties were evaluated according to ADMET\'s estimation.Compounds 16 and 19 exhibited the highest inhibition score, emerged as lead compounds, and inspired the development of more potent compounds.
摘要：
为了发现潜在的乙酰胆碱酯酶（AChE）和碳酸酐酶（CA）抑制剂，合成了一系列新颖的有机卤素查尔酮衍生物（12-20，23-30），并通过光谱分析对其化学结构进行了表征。它们对AChE和hCA显示出高度有效的抑制作用（对于AChE，Ki值范围为5.07±0.062至65.53±4.36nM，对于hCAI，为13.54±2.55至94.11±10.39nM，对于hCAII，为5.21±0.54至57.44±3.12nM）。此外,具有最高抑制剂评分的查尔酮衍生物停靠在指定的代谢酶受体的活性位点，以及它们的吸收，新陈代谢，和毒性特性根据ADMET的估计进行评估。化合物16和19表现出最高的抑制得分，作为铅化合物出现，并激发了更有效化合物的开发。
