Muhammad Naseem, Hummera Rafique, Muhammad Tayyab, Aamer Saeed, Amara Mumtaz
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引用次数: 0
摘要
简介：我们以良好的收率制备了苯并噻唑胺基双硫脲前体。这些双硫脲衍生物在干燥甲醇存在下，通过与（DMAD）二甲基丁-2-甲酸二甲酯缩合，环化成对称的双甲基 2-[3-（苯并噻唑- 2-基）-2-对苯二甲酰基-双-4-氧代-噻唑烷-5-亚基]乙酸酯：对所有这些化合物的生物应用进行了评估。抗氧化活性采用 DPPH 自由基测定法，体外酶抑制测定法研究了它们对丁酰胆碱酯酶（BChE）和乙酰胆碱酯酶（AChE）的酶抑制潜力：进行了分子建模和 QSAR 研究，以监测咪唑烷酮衍生物与酶和 DNA 的结合倾向。此外，还计算了电子和立体描述符，以确定结构对咪唑烷酮衍生物活性的影响：通过物理数据、傅立叶变换红外光谱、核磁共振和元素分析对所有合成化合物进行了表征。
Design, Synthesis, QSAR Studies, and Molecular Modeling of Some Novel Bis Methyl 2-[3-(benzo[d]thiazol-2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin- 5-ylidene]acetates and Screening of their Antioxidant and Enzyme Inhibition Properties.
Introduction: Benzothiazolamine-based bisthiourea precursors were prepared in good yields. These bisthiourea derivatives were cyclized into symmetrical Bis Methyl 2-[3-(benzothiazol- 2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin-5-ylidene]acetates, by their condensation with (DMAD) dimethyl but-2-meditate in the presence of dry methanol.
Materials and methods: All these compounds were evaluated for their biological applications. Antioxidant activities were performed by adopting a DPPH radical assay, and an in vitro enzyme inhibition assay was performed to investigate their enzyme inhibitory potential against butyrylcholinesterase (BChE) and acetylcholinesterase (AChE).
Results: Molecular modeling and QSAR studies were performed to monitor the binding propensity of imidathiazolidinone derivatives with enzymes and DNA. Also, electronic and steric descriptors were calculated to determine the effect of structure on the activity of imidathiazolidinone derivatives.
Conclusion: The characterization of all the synthesized compounds was done by their physical data, FT-IR, NMR and elemental analysis.
期刊介绍：
Current Organic Synthesis publishes in-depth reviews, original research articles and letter/short communications on all areas of synthetic organic chemistry i.e. asymmetric synthesis, organometallic chemistry, novel synthetic approaches to complex organic molecules, carbohydrates, polymers, protein chemistry, DNA chemistry, supramolecular chemistry, molecular recognition and new synthetic methods in organic chemistry. The frontier reviews provide the current state of knowledge in these fields and are written by experts who are internationally known for their eminent research contributions. The journal is essential reading to all synthetic organic chemists. Current Organic Synthesis should prove to be of great interest to synthetic chemists in academia and industry who wish to keep abreast with recent developments in key fields of organic synthesis.
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