四羟基取代锌酞菁作为多靶点代谢酶抑制剂的合成、荧光、酶效应和分子对接评估:以生物化学为导向的药物设计

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of the Iranian Chemical Society Pub Date : 2024-08-27 DOI:10.1007/s13738-024-03079-7
Derya Güngördü Solğun, Nastaran Sadeghian, Tugba Taskin-Tok, Mehmet Salih Ağirtaş, Parham Taslimi
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引用次数: 0

摘要

报告了四羟基取代锌酞菁的合成和特性。紫外可见光谱显示了该化合物的聚集特性,激发光谱和发射光谱显示了其荧光特性。该复合物是丁酰胆碱酯酶(BChE)、α-甘氨酸、α-氨酰胆碱酯酶和乙酰胆碱酯酶(AChE)的抑制剂,其 IC50 值分别为:α-氨酰胆碱酯酶为 49.18 μM,BChE 为 110.85 μM,α-糖苷酶为 35.13 μM,AChE 为 54.63 μM。另一方面,在计算研究的范围内,在原子水平上对相关复合物的体外活性行为和状态进行了评估,这些都是实验无法解释的。通过与 AChE、BChE、α-Gly 和 α-Amy 四种靶酶的分子对接,阐明了复合物 (3) 的药效学特性。随后,在硅-ADMET 分析的帮助下,根据其药代动力学特性对其潜在候选药物进行了研究。通过所有这些应用,药物化学的预期目标是开发出新的、可靠的、安全的、高效的胆碱酯酶和α-糖苷酶抑制剂。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Synthesis, fluorescence, enzymes effects, and evaluation of tetrahydroxy substituted zinc phthalocyanine as multitarget metabolic enzyme inhibitors with molecular docking: the biochemistry-oriented drug design

Synthesis and properties of tetrahydroxy substituted zinc phthalocyanine is reported. UV–Visible spectrum for the aggregation properties of the compound and fluorescence properties were examined by excitation, emission spectra. This complex was an inhibitor of butyrylcholinesterase (BChE), α-Gly, α-Amy, and acetylcholinesterase (AChE) enzymes for tetra- hydroxy phthalocyaninato zinc (II) 3 with IC50 values of 49.18 μM for α-Amy, 110.85 μM for BChE, 35.13 μM for α-glycosidase and 54.63 μM for AChE, respectively. On the otherside, within the scope of computational study, in vitro activity behavior and states of the related complex, which cannot be explained experimentally, were evaluated at atomic level. The pharmacodynamics properties of the complex (3) were elucidated by molecular docking against four target enzymes, AChE, BChE, α-Gly and α-Amy. After that, its potential drug candidate was investigated based on its pharmacokinetic properties with help of in silico-ADMET analysis. As a result of all the applications, a desired goal in medicinal chemistry was to develop new, reliable and safe cholinesterase and α-glycosidase inhibitors with high efficacy.

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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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