新型磺酰胺-1,2,3-三唑杂化物的合成与生物活性评价：体外和计算机模拟研究
Synthesis and Bioactivity Evaluation of Novel Sulfonamide-1,2,3-Triazole Hybrids: In Vitro and In Silico Studies.
作者信息
Çeşme Mustafa, Onur Sultan, Özgeriş Fatma Betül, Tümer Ferhan
机构信息
Department of Chemistry, Faculty of Sciences, Kahramanmaras Sutcu Imam University, Kahramanmaras, Turkey.
Department of Nutrition and Dietetics, Faculty of Health Sciences, Ataturk University, Erzurum, Turkey.
出版信息
Chem Biol Drug Des. 2025 Jul;106(1):e70155. doi: 10.1111/cbdd.70155.
Novel hybrid compounds, incorporating 4-iodosulfonamide and 1,2,3-triazole units, were synthesized and characterized using FT-IR, NMR, and elemental analysis. Their antioxidant (ABTS, DPPH, Cuprac), cholinesterase inhibition (AChE, BuChE), and anticancer (Caco-2, PC3) activities were evaluated. In DPPH assays, compounds 13, 6, and 11 showed superior antioxidant activity compared to α-tocopherol and BHT. Compound 6 exhibited the highest ABTS activity, while compound 9 excelled in Cuprac assays. For cholinesterase inhibition, compounds 8 and 13 outperformed Galantamine against AChE, and compound 9 showed the strongest BuChE inhibition. Antiproliferative studies revealed compound 13's effectiveness against PC3 and compound 9 against Caco-2. Comprehensive ADMET analysis indicated favorable pharmaceutical properties, including oral absorption via the BBB and GI tract. In silico molecular docking supported these findings, confirming the therapeutic potential of these hybrid structures.
合成了包含4-碘磺酰胺和1,2,3-三唑单元的新型杂化化合物，并通过傅里叶变换红外光谱（FT-IR）、核磁共振（NMR）和元素分析对其进行了表征。评估了它们的抗氧化活性（ABTS、DPPH、Cuprac）、胆碱酯酶抑制活性（乙酰胆碱酯酶AChE、丁酰胆碱酯酶BuChE）和抗癌活性（人结肠腺癌细胞Caco-2、人前列腺癌细胞PC3）。在DPPH测定中，化合物13、6和11表现出优于α-生育酚和丁基羟基甲苯（BHT）的抗氧化活性。化合物6表现出最高的ABTS活性，而化合物9在Cuprac测定中表现出色。对于胆碱酯酶抑制，化合物8和13对乙酰胆碱酯酶的抑制作用优于加兰他敏，化合物9对丁酰胆碱酯酶的抑制作用最强。抗增殖研究表明化合物13对人前列腺癌细胞PC3有效，化合物9对人结肠腺癌细胞Caco-2有效。全面的药物代谢动力学（ADMET）分析表明其具有良好的药学性质，包括通过血脑屏障（BBB）和胃肠道的口服吸收。计算机辅助分子对接支持了这些发现，证实了这些杂化结构的治疗潜力。
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