Boudou Farouk, Belakredar Amal, Keziz Ahcen, Aissani Linda, Alsaeedi Huda, Cronu David, Bechelany Mikhael, Barhoum Ahmed
Department of Biology, Faculty of Natural and Life Sciences, Djillali Liabes University of Sidi-Bel-Abbes, Sidi-Bel-Abbes, Algeria.
Department of Biotechnology, Faculty of Natural Sciences and Life, University of Mostaganem Abdelhamid Ibn Badis, Mostaganem, Algeria.
Front Chem. 2025 Jan 16;12:1509913. doi: 10.3389/fchem.2024.1509913. eCollection 2024.
Monkeypox (Mpox) is a re-emerging zoonotic disease with limited therapeutic options, necessitating the exploration of novel antiviral agents. (turmeric) is a widely used medicinal plant known for its antioxidant and anti-inflammatory properties, primarily attributed to its bioactive curcuminoids.
This study aimed to evaluate the therapeutic potential of aqueous extract (CAE) against monkeypox through phytochemical characterization, biological assays, and computational analyses.
Phytochemical analysis, including HPLC, identified key Curcumin, Bisdemethoxycurcumin, Demethoxycurcumin, Tetrahydrocurcumin, Curcuminol, and Ar-curcumene. The DPPH assay and total antioxidant capacity (TAC) were employed to assess antioxidant activity. Anti-inflammatory effects were determined by measuring the inhibition of heat-induced protein denaturation. Molecular docking and molecular dynamics (MD) simulations were performed to evaluate the interactions between curcuminoids and monkeypox virus proteins.
The aqueous extract of was prepared via decoction, yielding 7.80% ± 0.81% extract with curcumin as the predominant compound (36.33%). The CAE exhibited strong antioxidant activity with a TAC of 36.55 ± 0.01 µg GAE/g d.w., an IC50 of 0.77 ± 0.04 mg/mL in the DPPH assay, andan EC50 of FRAP of 3.46 ± 0.11 mg/mL. Anti-inflammatory analysis showed 78.88 ± 0.53%inhibition for egg albumin and 90.51 ± 0.29%for BSA. Molecular docking identified demethoxycurcumin (DMC) as the most potent compound, with binding affinities of -8.42 kcal/mol (4QVO), -7.61 kcal/mol (8CEQ), and -7.88 kcal/mol (8QRV). MD simulations confirmed the stability of DMC complexes, with the 4QVO-DMC interaction being the most stable, showing RMSD fluctuations within a range of 0.2-0.6 nm, with an average fluctuation of 0.4 nm, and consistent compactness with Rg values remaining between 1.8 and 2.0 nm, with a fluctuation of only 0.2 nm over 100 ns.
The results demonstrate the multifunctional therapeutic potential of , driven by its potent antioxidant and anti-inflammatory properties. The computational findings suggest that curcuminoids, particularly demethoxycurcumin, could serve as promising antiviral agents against monkeypox. These findings pave the way for further preclinical studies to validate the antiviral efficacy of bioactives and their potential applications in combating viral infections.
猴痘是一种再度出现的人畜共患病，治疗选择有限，因此有必要探索新型抗病毒药物。姜黄是一种广泛使用的药用植物，以其抗氧化和抗炎特性而闻名，主要归因于其生物活性姜黄素类化合物。
本研究旨在通过植物化学表征、生物学测定和计算分析来评估姜黄水提取物（CAE）对猴痘的治疗潜力。
包括高效液相色谱法（HPLC）在内的植物化学分析确定了关键的姜黄素、双去甲氧基姜黄素、去甲氧基姜黄素、四氢姜黄素、姜黄酮和芳姜黄酮。采用二苯基苦味酰基自由基（DPPH）测定法和总抗氧化能力（TAC）来评估抗氧化活性。通过测量对热诱导蛋白质变性的抑制作用来确定抗炎作用。进行分子对接和分子动力学（MD）模拟以评估姜黄素类化合物与猴痘病毒蛋白之间的相互作用。
通过煎煮法制备了姜黄的水提取物，提取物得率为7.80%±0.81%，以姜黄素为主要化合物（36.33%）。CAE表现出较强的抗氧化活性，TAC为36.55±0.01μg没食子酸当量/g干重，在DPPH测定法中的半数抑制浓度（IC50）为0.77±0.04mg/mL，铁离子还原抗氧化能力（FRAP）的半数有效浓度（EC50）为3.46±0.11mg/mL。抗炎分析显示，对蛋清的抑制率为78.88±0.53%，对牛血清白蛋白（BSA）的抑制率为90.51±0.29%。分子对接确定去甲氧基姜黄素（DMC）为最有效的化合物，其结合亲和力分别为-8.42千卡/摩尔（4QVO）、-7.61千卡/摩尔（8CEQ）和-7.88千卡/摩尔（8QRV）。MD模拟证实了DMC复合物的稳定性，其中4QVO-DMC相互作用最稳定，均方根偏差（RMSD）波动范围在0.2-0.6纳米之间，平均波动为0.4纳米，并且与回旋半径（Rg）值保持在1.8至2.0纳米之间的紧密性一致，在100纳秒内波动仅为0.2纳米。
结果表明姜黄具有多功能治疗潜力，这是由其强大的抗氧化和抗炎特性驱动的。计算结果表明，姜黄素类化合物，特别是去甲氧基姜黄素，可作为有前景的抗猴痘病毒药物。这些发现为进一步的临床前研究铺平了道路，以验证姜黄生物活性成分的抗病毒疗效及其在对抗病毒感染中的潜在应用。
