肉桂醛基腙希夫碱作为胃蛋白酶和胰蛋白酶抑制剂的比较研究

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-11-23 DOI:10.1016/j.molstruc.2024.140845

Chanchal Vashisth , Nitin Kumar Verma , Neera Raghav

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引用次数: 0

摘要

治疗剂的选择性靶向在开发具有重要医学意义的化合物中具有重要意义。在目前的工作中，我们报道了肉桂醛基腙希夫碱对胃蛋白酶的优先抑制作用，而不是胰蛋白酶，考虑到蛋白酶抑制剂的发展意义。结果表明，在1 × 10−8 M和1 × 10−7 M浓度下，肉桂醛腙杂化分子对胃蛋白酶和胰蛋白酶的抑制作用最强，其中化合物2和7对胰蛋白酶和胃蛋白酶的抑制率分别为79%和80%左右。IC50分别为4.4 nM和0.76 nM。体外实验的结果得到了计算机研究的证实。

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Cinnamaldehyde-based hydrazone schiff bases as inhibitors of pepsin and trypsin: A comparative study

Selective targeting by a therapeutic agent is of significant importance in the development of a medicinally important compound. In the present work, we report preferential inhibition of pepsin by cinnamaldehyde-based hydrazone schiff bases over trypsin, keeping in view the significance of the development of protease inhibitors. The results revealed the significance of these hydrazone-hybrid molecules of cinnamaldehyde in inhibiting pepsin and trypsin at respective concentrations of 1 × 10⁻⁸ M and 1 × 10⁻⁷ M Compounds 2 and 7 demonstrated the highest inhibition, with approximately 79 % and 80 % at the respective concentrations for trypsin and pepsin. The respective IC₅₀ values were found to be 4.4 nM and 0.76 nM. The findings from the in vitro experiments were authenticated by in silico studies.

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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.