Yuniwati Yuyun, Syaban Mokhamad Fahmi Rizki, Anoraga Salsabila Ghina, Sabila Faradilah Lukmana
Department of Radiology, Saiful Anwar General Hospital-Faculty of Medicine, Brawijaya Univesity, Malang, Indonesia.
Faculty of Medicine, Brawijaya Univesity, Malang, Indonesia.
Acta Inform Med. 2022 Jun;30(2):91-95. doi: 10.5455/aim.2022.30.91-95.
is a herbal medicine from Indonesia which has an anti-inflammatory effect. Adenosine monophosphate-activated protein kinase (AMPK) and inducible nitric oxide synthase (iNOS) play a function in thickening and inflammation in atherosclerosis disease.
This research aims conducted to know the potential of as a therapy for atherosclerosis by targeting AMPK and iNOS.
We employed a molecular docking technique to interact active compounds of with AMPK and iNOS, which were retrieved on the protein databank. Molecular docking analysis utilizing tools such as Pyrx 9.5, Pymol, and Discovery Studio, to support the interaction between the compound and protein. Molecular Dynamic (MD) simulation also performed using CABS-FLEX 2.0 server to know the stability interaction.
Bryophillin B was an active compound that possesses significant binding to AMPK and iNOS. It had same binding pocket as native ligand, and Bryophyllin B has a stronger interaction with AMPK. Based on the RMSF, the interaction biding complex Bryophyllin B with AMPK and iNOS were stable.
Bryophillin B was predicted to have potential therapy for atherosclerosis disease.
是一种来自印度尼西亚的具有抗炎作用的草药。腺苷单磷酸激活蛋白激酶（AMPK）和诱导型一氧化氮合酶（iNOS）在动脉粥样硬化疾病的增厚和炎症中发挥作用。
本研究旨在通过靶向AMPK和iNOS了解作为动脉粥样硬化治疗方法的潜力。
我们采用分子对接技术使的活性化合物与在蛋白质数据库中检索到的AMPK和iNOS相互作用。利用诸如Pyrx 9.5、Pymol和Discovery Studio等工具进行分子对接分析，以支持化合物与蛋白质之间的相互作用。还使用CABS - FLEX 2.0服务器进行分子动力学（MD）模拟，以了解稳定性相互作用。
Bryophillin B是一种与AMPK和iNOS具有显著结合的活性化合物。它与天然配体具有相同的结合口袋，并且Bryophyllin B与AMPK具有更强的相互作用。基于均方根波动（RMSF），Bryophyllin B与AMPK和iNOS的相互作用结合复合物是稳定的。
预测Bryophillin B对动脉粥样硬化疾病具有潜在治疗作用。
