橄榄苦苷衍生物作为药物的理论研究

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2022-12-15 DOI:10.33435/tcandtc.977727

Faik Gökalp, R. Erenler

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引用次数: 0

摘要

橄榄苦苷是一种具有多种生物活性的天然产物。天然产物被功能化以增加在制药工业中的活性。对橄榄苦苷衍生物进行了理论计算，以显示最具生物效应的目标化合物。因此，合成化学家能够得到启发，合成最活跃的橄榄苦苷衍生物。对橄榄苦苷衍生物的化学性质进行了理论研究。采用高斯方法对这些化合物进行了量子计算。介绍了化合物的性质，并探讨了这些化合物在制药工业中的应用。量子计算表明，2h -橄榄苦苷(3)和4-氨基丁基-2-橄榄苦苷(2)是不稳定的，易于与自由基化合物发生反应。

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A theoretical study of oleuropein derivatives as drugs

Oleuropein is a natural product revealing a large variety of biological activity. The natural products are functionalized to increase the activity in the pharmaceutical industry. Theoretical calculations were carried out for oleuropein derivatives to display the target compound exhibiting the most biological effects. Hence, synthetic chemists are able to get inspired to synthesize the most active oleuropein derivatives. The chemical properties of oleuropein derivatives have been investigated theoretically. Gaussian method was used for quantum calculations of these compounds. The properties of compounds were presented and the utilization of these compounds in pharmaceutical industries was investigated. The quantum calculations revealed that 2H-oleuropein (3) and 4-aminobutyl-2-oleuropein (2) were unstable and were prone to react to the radical compounds.

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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