月牙草中黄酮类化合物的硅分析及其抗病毒应用前景

IF 2.2 4区医学 Q2 INTEGRATIVE & COMPLEMENTARY MEDICINE

Journal of Herbal Medicine Pub Date : 2025-02-01 DOI:10.1016/j.hermed.2024.100983

Alecsanndra L. Gonzales , Cheng-Yang Hsieh , Ureah Thea A. Sevilla , Po-Wei Tsai

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引用次数: 0

摘要

病毒，包括导致COVID-19大流行的新型冠状病毒，不断感染人类，导致不同严重程度的疾病。尽管如此，仅开发了一些药物来对付其中一些病毒，并且在全球范围内仅对其中一些病毒采取了预防措施。本研究探讨月牙黄酮类化合物的抗病毒潜力。方法对从月牙中分离的7种黄酮类化合物进行分子对接，分别靶向与COVID-19 （Omicron和Delta变体）、登革热、丙型肝炎、日本脑炎和甲型流感相关的病毒蛋白，计算这些化合物的结合亲和力，以确定最有效的抗病毒相互作用。结果对接模拟和吸收、分布、代谢、排泄、毒性（ADMET）分析表明，柚皮素对登革热（- 10.44 kcal/mol）和COVID-19(- 9.24和- 10.31 kcal/mol) Omicron和Delta变异具有最高的结合亲和力。木草素对丙型肝炎（−10.26 kcal/mol）和甲型流感（−8.4 kcal/mol）具有较强的活性，而匹诺松素对日本脑炎蛋白的结合效果最佳（−10.6 kcal/mol）。ADMET预测显示，匹诺曹皮素和柚皮素的致癌风险较低，强调了它们潜在的安全性和有效性。结论经鉴定的7种月牙黄酮类化合物具有较好的抗病毒特性，对接评分和ADMET谱均优于某些市售药物。这些类黄酮与关键病毒蛋白表现出显著的相互作用，其中柚皮素对登革热和两种COVID蛋白的活性最强，木犀草素对丙型肝炎和甲型流感蛋白的活性最强，匹诺松素对日本脑炎蛋白的活性最强，表明这些化合物可作为多靶点抗病毒药物的候选物。

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In Silico Analysis of Flavonoids From Crescentia cujete L. for Possible Antiviral Applications

Introduction

Viruses, including the novel coronavirus responsible for the COVID-19 pandemic, continuously infect humans, causing illnesses of varying severity. Despite this, only a number of medicines were developed to counter some of these viruses and only preventive measures are being taken globally for some. This study explores the antiviral potential of flavonoids from Crescentia cujete.

Methods

Molecular docking was performed on seven flavonoid compounds isolated from Crescentia cujete, targeting viral proteins associated with COVID-19 (Omicron and Delta variants), dengue, hepatitis C, Japanese encephalitis, and influenza A. The binding affinities of these compounds were calculated to determine the most effective antiviral interactions.

Results

Docking simulations and absorption, distribution, metabolism, excretion, toxicity (ADMET) analyses identified naringenin as exhibiting the highest binding affinities against dengue (−10.44 kcal/mol) and COVID-19 (−9.24 and −10.31 kcal/mol) Omicron and Delta variants. Luteolin demonstrated strong activity against Hepatitis C (−10.26 kcal/mol) and Influenza A (−8.4 kcal/mol), while pinocembrin showed optimal binding with Japanese Encephalitis protein (−10.6 kcal/mol). ADMET predictions indicated a low carcinogenic risk for pinocembrin and naringenin, highlighting their potential safety and efficacy.

Conclusions

The seven identified flavonoids in Crescentia cujete exhibit promising antiviral properties, with superior docking scores and favourable ADMET profiles compared to certain commercial drugs. These flavonoids showed notable interactions with key viral proteins, with naringenin being the most active against the dengue and two COVID proteins, luteolin against hepatitis C and influenza A proteins, and pinocembrin against the Japanese encephalitis protein, suggesting these compounds as candidates for multitarget antiviral drug development.

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来源期刊

Journal of Herbal Medicine INTEGRATIVE & COMPLEMENTARY MEDICINE-

CiteScore

3.90

自引率

0.00%

发文量

期刊介绍： The Journal of Herbal Medicine, the official journal of the National Institute of Medical Herbalists, is a peer reviewed journal which aims to serve its readers as an authoritative resource on the profession and practice of herbal medicine. The content areas of the journal reflect the interests of Medical Herbalists and other health professionals interested in the clinical and professional application of botanical medicines. The objective is to strengthen the research and educational base of herbal medicine with research papers in the form of case studies, original research articles and reviews, monographs, clinical trials and relevant in vitro studies. It also publishes policy statements, opinion pieces, book reviews, conference proceedings and profession related information such as pharmacovigilance reports providing an information source for not only the Herbal Practitioner but any Health professional with an interest in phytotherapy.