合成异恶唑衍生物的结构、光谱、抗菌和抗癌研究

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2023-01-01 DOI:10.33435/tcandtc.1270359

Elif Güney, K. Sayın

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引用次数: 0

摘要

癌症是当今威胁人类健康最重要的疾病之一，胃癌的死亡率位居前五。对合成的8个异恶唑衍生物进行了计算研究。利用HOMO/LUMO等高线图和分子静电势(MEP)图对化合物的化学/电子性质进行了研究。通过对幽门螺杆菌和VEGFR2的分子对接计算，研究了这些化合物的抗癌特性。此外，通过ADME和p450分析对其药代动力学和药理学性质进行了研究，最终发现化合物5a是最佳候选抑制剂。

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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Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives

Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate.

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来源期刊

Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

CiteScore

2.40

自引率

0.00%

发文量