Comparative studies determined the role of hybrid thiazole-triazole based thiosemicarbazone as anti-diabetic agent: Synthetic confirmation, Molecular docking and ADMET analysis

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2025-07-05 Epub Date: 2025-02-19 DOI:10.1016/j.molstruc.2025.141798

Hayat Ullah , Fazal Rahim , Shoaib Khan , Tayyiaba Iqbal , Muhammad Bilal Khan , Rashid Iqbal , Hamid Ali , Mashooq Ahmad Bhat

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Abstract

A novel series of hybrid thiazole derived triazole based thiosemicarbazone derivatives (1–14) were synthesized by an efficient synthetic approach to examine their biological potential against diabetes mellitus (DM) to identify lead candidates. All these synthesized compounds exhibit excellent to moderate potency in comparison to the standard drug acarbose (IC₅₀= 38.45 ± 0.80 and 11.12 ± 0.15 µM, respectively against α-glucosidase and α-amylase. Among these compounds, analogue 3 (IC₅₀ = 9.40 ± 0.30 and 5.30 ± 0.20 µM) has remarkable efficacy and is recognized as a lead candidate. Binding folds of potent analogs with protein complex were assessed via in silico docking study and the results revealed spellbinding interactions. Moreover, ADMET analysis fosters the drug likeness characteristics of active analogs.

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比较研究确定杂化噻唑-三唑基硫代氨基脲抗糖尿病作用：合成确认、分子对接和ADMET分析

采用高效合成方法合成了一系列新的杂化噻唑衍生的三唑基硫代氨基脲酮衍生物（1-14），研究了其抗糖尿病（DM）的生物学潜力，以确定候选先导化合物。与标准药物阿卡波糖相比，化合物对α-葡萄糖苷酶和α-淀粉酶的IC50分别为38.45±0.80和11.12±0.15µM，均表现出优良至中等效价。其中，类似物3 （IC50分别为9.40±0.30和5.30±0.20µM）的疗效显著，被认为是主要候选化合物。通过硅对接研究评估了强效类似物与蛋白质复合物的结合折叠，结果显示了引人注目的相互作用。此外，ADMET分析促进了活性类似物的药物相似特性。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.