新型水杨醛磺酸盐衍生物的合成、生物活性及分子对接研究,Chemistry & Biodiversity

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新型水杨醛磺酸盐衍生物的合成、生物活性及分子对接研究
Chemistry & Biodiversity ( IF 2.3 ) Pub Date : 2022-05-13 , DOI: 10.1002/cbdv.202200140
Adem Korkmaz ₁ , Ercan Bursal ₂

Affiliation

酶活性改变与许多代谢紊乱有关，并且在某些疾病的发病机制中起关键作用。酪氨酸酶是黑色素生物合成的关键酶，负责皮肤色素沉着以保护皮肤免受太阳辐射。胰脂肪酶被认为是治疗肥胖症的关键酶。在此，我们报道了一系列磺酸盐作为可能的酪氨酸酶和胰脂肪酶抑制剂的合成和酶抑制。根据计算的IC ₅₀值，化合物3f (74.1±11.1 μM)和化合物3c(86.6±6.9 μM)分别被确定为酪氨酸酶和胰脂肪酶合成化合物中最好的抑制剂。该方法通过为化学修饰的基团创建非常灵活的结构域而产生了极高的水平。目标分子的结构表征采用¹ H-NMR, ¹³C-NMR 和 HR-MS 分析。此外，使用 AutoDock Vina 软件对合成的化合物与酪氨酸酶和胰脂肪酶进行分子对接研究。此外，还进行了吸收分布、代谢和排泄 (ADME) 的研究，以揭示目标化合物的药代动力学、药物相似性和水杨醛的新型磺酸盐衍生物的药用特性。

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Synthesis, Biological Activity and Molecular Docking Studies of Novel Sulfonate Derivatives Bearing Salicylaldehyde

Enzyme activity alterations have been associated with many metabolism disorders and have crucial roles in the pathogenesis of some diseases. Tyrosinase is a key enzyme in melanin biosynthesis, which is responsible for skin pigmentation to protect the skin from solar radiation. Pancreatic lipase has been considered a key enzyme for the treatment of obesity. Herein, we reported the synthesis and enzyme inhibitions of a series of sulfonates as possible tyrosinase and pancreatic lipase inhibitors. According to the calculated IC₅₀ values, compound 3f (74.1±11.1 μM) and compound 3c (86.6±6.9 μM) were determined to be the best inhibitors among the synthesized compounds for the tyrosinase and pancreatic lipase enzymes, respectively. The approach yielded at extremely high level by creating very flexible structural domains for the chemically modified groups. The structural characterization of the target molecules was implemented by ¹H-NMR, ¹³C-NMR, and HR-MS analyses. Also, molecular docking studies of the synthesized compounds with tyrosinase and pancreatic lipase enzymes were conducted using AutoDock Vina software. Additionally, the studies of the absorption distribution, metabolism, and excretion (ADME) were performed to uncover the target compounds′ pharmacokinetics, drug similarities, and medicinal properties of the novel sulfonate derivatives bearing salicylaldehyde.

更新日期：2022-05-13

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