Exploring the Therapeutic Potential of Algerian Propolis: GC/MS Profiling, Protective Inclusion Complex, and In Silico Evaluation Against SARS‐CoV‐2 Main Proteases

IF 1.5 4区生物学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Peptide Science Pub Date : 2024-08-27 DOI:10.1002/pep2.24381

Zahra Toutou, Sofiane Fatmi, Nacera Chibani, Katarzyna Pokajewicz, Mohamed Skiba, Piotr P. Wieczorek, Mokrane Iguerouada

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引用次数: 0

Abstract

Propolis, a bee product, is renowned globally for its diverse pharmacological activities attributed to its phenolic compounds, flavonoids, and terpenes. This study aims to identify the chemical compounds in Algerian raw propolis and evaluate the protective potential of its inclusion complex. Gas chromatography–mass spectrometry (GC/MS), differential scanning calorimetry (DSC), and thermogravimetric analysis (TGA) were used for chemical characterization. Additionally, molecular docking against SARS‐COVID‐2 main proteases and ADMET profiling were conducted. The analysis revealed α‐pinene (25.29%–11.04%) and limonene (22.46%–12.88%) as the major components in raw propolis and its complex. DSC/TGA analysis demonstrated the protective effect of encapsulated molecules, with limonene and α‐pinene showing high activity against SARS‐COVID‐2 main proteases 7N5Z, 6LU7, and 7E6L, with docking scores of −5.71, −5.61, and −5.10 kcal/mol, respectively. This study highlights the potential of propolis constituents as drug candidates against the SARS‐COVID‐2 pandemic.

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探索阿尔及利亚蜂胶的治疗潜力：针对 SARS-CoV-2 主要蛋白酶的 GC/MS 分析、保护性包涵复合物和硅学评估

蜂胶是一种蜂产品，因其酚类化合物、黄酮类化合物和萜烯类化合物所具有的多种药理活性而享誉全球。本研究旨在确定阿尔及利亚蜂胶原料中的化学成分，并评估其包合物的保护潜力。研究采用气相色谱-质谱法（GC/MS）、差示扫描量热法（DSC）和热重分析法（TGA）进行化学特征描述。此外，还进行了针对 SARS-COVID-2 主要蛋白酶的分子对接和 ADMET 分析。分析表明α-蒎烯（25.29%-11.04%）和柠檬烯（22.46%-12.88%）是蜂胶原料及其复合物的主要成分。DSC/TGA分析表明了封装分子的保护作用，其中柠檬烯和α-蒎烯对SARS-COVID-2主要蛋白酶7N5Z、6LU7和7E6L具有很高的活性，对接分数分别为-5.71、-5.61和-5.10 kcal/mol。这项研究凸显了蜂胶成分作为抗击SARS-COVID-2大流行候选药物的潜力。

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来源期刊

Peptide Science Biochemistry, Genetics and Molecular Biology-Biophysics

CiteScore

5.20

自引率

4.20%

发文量

期刊介绍： The aim of Peptide Science is to publish significant original research papers and up-to-date reviews covering the entire field of peptide research. Peptide Science provides a forum for papers exploring all aspects of peptide synthesis, materials, structure and bioactivity, including the use of peptides in exploring protein functions and protein-protein interactions. By incorporating both experimental and theoretical studies across the whole spectrum of peptide science, the journal serves the interdisciplinary biochemical, biomaterials, biophysical and biomedical research communities. Peptide Science is the official journal of the American Peptide Society.