Molecular Docking and Study of the Anti-inflammatory Effect of Triterpene and Diarylheptanoid Isolated from Pellacalyx axillaris.

Q3 Pharmacology, Toxicology and Pharmaceutics

Infectious disorders drug targets Pub Date : 2023-01-01 DOI:10.2174/1871526523666221103145920

Tariq Hussien Mousa, Salam Ahmed Abed, Sura Latif Al Kahafaji

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引用次数: 0

Abstract

Objective: Nonsteroidal anti-inflammatory drugs (NSAIDs) are a group of drugs widely used around the world for their analgesic, antipyretic and anti-inflammatory effect, but still have many limitations due to their side effects. So, these lead to the development of a new approach to search for a new product from natural plants that have similar therapeutic effects without common side effects like gastrointestinal ulcers.

Methods: The anti-inflammatory effect of β-amyrin palmitate (1) as triterpene and 1,7-bis (4- hydroxyphenyl) hept-4-en-3-one (2) as diarylheptanoid, isolated from Pellacalyx axillaris was studied by molecular docking to find the probability of binding position and binding strength of new compounds with particular Prostaglandin G/H synthase 2 (PDB ID: 1CX2). In vivo acute anti-inflammatory activity of the isolated compounds (1 and 2) was evaluated in rats using the egg-white induced edema model of inflammation in a dose correspondent to 3 mg/Kg of Diclofenac Sodium.

Results: The tested isolated compounds showed a high activity to inhibit the swelling in paw edema and their anti-inflammatory effect began shortly after the injection of the egg white and continued to the end of the experiment in comparison to the reference and control.

Conclusion: The isolated compounds show a rapid onset of action and a very potent effect, this may be related to their suitable acidity and may have perfect hydrophilic -lipophilic balance. This is the first study of anti-inflammatory effect using Paw edema model and molecular docking.

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茜草三萜类与二芳基庚烷类化合物的分子对接及抗炎作用研究。

目的:非甾体类抗炎药(NSAIDs)具有镇痛、解热、抗炎等作用，是目前世界范围内广泛使用的一类药物，但其副作用仍存在诸多局限性。因此，这导致了一种新方法的发展，即从天然植物中寻找一种新产品，这种产品具有类似的治疗效果，而不会产生胃肠道溃疡等常见副作用。方法:采用分子对接的方法研究从冬青中分离的三萜β-棕榈酸amyrin(1)和二芳基庚烷1,7-bis(4-羟基苯基)庚烷-4-en-3-one(2)的抗炎作用，寻找新化合物与特定前列腺素G/H合成酶2 (PDB ID: 1CX2)结合位置的概率和结合强度。采用蛋清诱导的炎症水肿模型，以3 mg/Kg双氯芬酸钠为剂量，对分离的化合物(1和2)的体内急性抗炎活性进行了评估。结果:实验分离的化合物对足跖水肿有较高的抑制作用，与对照和对照相比，其抗炎作用在注射蛋清后不久就开始了，并持续到实验结束。结论:分离得到的化合物起效快，作用强，这可能与其酸度适宜，具有良好的亲水-亲脂平衡有关。这是首次利用足跖水肿模型和分子对接研究其抗炎作用。

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

Infectious disorders drug targets Pharmacology, Toxicology and Pharmaceutics-Pharmacology

CiteScore

3.10

自引率

0.00%

发文量

123

期刊介绍： Infectious Disorders - Drug Targets aims to cover all the latest and outstanding developments on the medicinal chemistry, pharmacology, molecular biology, genomics and biochemistry of contemporary molecular targets involved in infectious disorders e.g. disease specific proteins, receptors, enzymes, genes. Each issue of the journal contains a series of timely in-depth reviews written by leaders in the field covering a range of current topics on drug targets involved in infectious disorders. As the discovery, identification, characterization and validation of novel human drug targets for anti-infective drug discovery continues to grow, this journal will be essential reading for all pharmaceutical scientists involved in drug discovery and development.