Docking study and molecular dynamic approach to predicting the activity of 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid against COX-1 enzyme

IF 0.5 Q4 EDUCATION, SCIENTIFIC DISCIPLINES

Pharmacy Education Pub Date : 2023-10-10 DOI:10.46542/pe.2023.234.173179

Rossa Auli Tasha, Juni Ekowati, None Suzana, Saipul Maulana

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引用次数: 0

Abstract

Background: Ferulic acid is a phenolic acid compound that has anti-inflammatory and anti-thrombosis activity. However, ferulic acid has the disadvantage of poor absorption. Structural modifications can be made to increase the biological activity of the compound. In this research, the structure of ferulic acid was modified into 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid. Objective: The purpose of this research is to predict the activity of 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid. Method: It was carried out using the Pass Online Prediction, Autodock 1.5.7, Discovery Studio and Maestro Schrödinger 2020-1 software. Result: The activity prediction results showed that 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid had anti-inflammatory and anti-thrombotic activity. The molecular docking results showed that 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid had lower free bond energy values than ferulic acid, hence, predicted to have greater activity. Molecular dynamics also reveal better stability interactions of the 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid with COX-1 protein than the ferulic acid. Conclusion: The compund, 4-(4-methoxy)benzoyloxy-3-methoxycinnamic acid is feasible to be synthesised.

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4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸对COX-1酶活性预测的对接研究及分子动力学方法

背景:阿魏酸是一种具有抗炎和抗血栓活性的酚酸类化合物。然而，阿魏酸的缺点是吸收性差。可以进行结构修饰以增加化合物的生物活性。本研究将阿魏酸的结构修饰为4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸。目的:研究4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸的活性。方法:采用Pass在线预测软件、Autodock 1.5.7软件、Discovery Studio软件和Maestro Schrödinger 2020-1软件。结果:活性预测结果显示，4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸具有抗炎和抗血栓活性。分子对接结果表明，4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸的自由键能值低于阿魏酸，因此预测其活性更高。分子动力学也表明4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸与COX-1蛋白的相互作用比阿魏酸具有更好的稳定性。结论:化合物4-(4-甲氧基)苯甲酰氧基-3-甲氧基肉桂酸是可行的。

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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来源期刊

Pharmacy Education EDUCATION, SCIENTIFIC DISCIPLINES-

CiteScore

0.80

自引率

20.00%

发文量

174

期刊介绍： Pharmacy Education journal provides a research, development and evaluation forum for communication between academic teachers, researchers and practitioners in professional and pharmacy education, with an emphasis on new and established teaching and learning methods, new curriculum and syllabus directions, educational outcomes, guidance on structuring courses and assessing achievement, and workforce development. It is a peer-reviewed online open access platform for the dissemination of new ideas in professional pharmacy education and workforce development. Pharmacy Education supports Open Access (OA): free, unrestricted online access to research outputs. Readers are able to access the Journal and individual published articles for free - there are no subscription fees or ''pay per view'' charges. Authors wishing to publish their work in Pharmacy Education do so without incurring any financial costs.