Banik Anik, Ahmed Sheikh Rashel, Shahid Sonia Binte, Ahmed Tufayel, Tamanna Hafaza Khandaker, Marma Hlamrasong
Department of Plant and Environmental Biotechnology, Sylhet Agricultural University, Sylhet 3100, Bangladesh.
Faculty of Biotechnology and Genetic Engineering, Sylhet Agricultural University, Sylhet 3100, Bangladesh.
Adv Virol. 2023 Sep 2;2023:9919776. doi: 10.1155/2023/9919776. eCollection 2023.
The monkeypox virus was still spreading in May 2022, with the first case identified in a person with travel ties to Nigeria. Using molecular docking-based techniques, we evaluated the efficiency of different bioactive chemicals obtained from plants against the monkeypox virus. A total of 56 plant compounds were evaluated for antimonekypox capabilities, with the top four candidates having a higher binding affinity than the control. We targeted the monkeypox profilin-like protein, which plays a key role in viral replication and assembly. Among the metabolites, curcumin showed the strongest binding affinity with a value of -37.43 kcal/mol, followed by gedunin (-34.89 kcal/mol), piperine (-34.58 kcal/mol), and coumadin (-34.14 kcal/mol). Based on ADME and toxicity assessments, the top four substances had no negative impacts. Furthermore, four compounds demonstrated resistance to deformability, which was corroborated by normal mode analysis. According to the bioactivity prediction study, the top compound target class was an enzyme, membrane receptor, and oxidoreductase. Furthermore, the study discovered that wortmannin, a gedunin analogue, can behave as an orthopoxvirus. The study found that these bioactive natural drug candidates could potentially work as monkeypox virus inhibitors. We recommended further experimental validation to confirm the promising findings of the study.
2022年5月，猴痘病毒仍在传播，首例病例是在一名与尼日利亚有旅行关联的人身上发现的。我们使用基于分子对接的技术，评估了从植物中提取的不同生物活性化学物质对猴痘病毒的抑制效果。总共评估了56种植物化合物的抗猴痘能力，排名前四的候选物与对照组相比具有更高的结合亲和力。我们将目标锁定在猴痘肌动蛋白结合蛋白样蛋白上，该蛋白在病毒复制和组装中起关键作用。在这些代谢产物中，姜黄素的结合亲和力最强，为-37.43千卡/摩尔，其次是格杜尼辛（-34.89千卡/摩尔）、胡椒碱（-34.58千卡/摩尔）和香豆素（-34.14千卡/摩尔）。基于药物代谢动力学和毒性评估，排名前四的物质没有负面影响。此外，四种化合物表现出抗变形能力，这通过正常模式分析得到了证实。根据生物活性预测研究，排名靠前的化合物靶标类别为酶、膜受体和氧化还原酶。此外，该研究发现，格杜尼辛类似物渥曼青霉素可表现为正痘病毒。该研究发现，这些具有生物活性的天然药物候选物可能具有作为猴痘病毒抑制剂的作用。我们建议进一步进行实验验证，以证实该研究的有前景的发现。
