Department of Chemistry, National Institute of Technology, Raipur, India.
Department of Product developments Unit, Ericsson-AB, Stockholm, Sweden.
J Biomol Struct Dyn. 2024 Jan-Feb;42(2):598-614. doi: 10.1080/07391102.2023.2194429. Epub 2023 Mar 30.
The hepatitis A virus (HAV), which causes hepatitis A, is a contagious liver ailment. The infections are not specifically treated by any medications. Therefore, the development of less harmful, more effective and cost-effective antiviral agents are necessary. The present work highlighted the activity of phytocompounds from against HAV. The binding interaction of HAV with the phytocompounds was analyzed through molecular docking. Molecular docking revealed that chasmanthin, malabarolide, menispermacide, tinosporaside, and tinosporinone compounds bind with HAV more efficiently than other compounds. Further evaluation using 100 ns molecular dynamics simulation, MM/GBSA and free energy landscape indicated that all phytocompounds studied here were found to be most promising drug candidate against hepatitis A virus. Our computational study will encourage promoting in further investigation for and clinical trials.Communicated by Ramaswamy H. Sarma.
甲型肝炎病毒（HAV）可引起甲型肝炎，是一种传染性肝病。目前没有专门针对这种感染的药物进行治疗。因此，开发毒性更小、更有效、更具成本效益的抗病毒药物是非常必要的。本工作重点研究了 中的植物化合物对 HAV 的活性。通过分子对接分析了 HAV 与植物化合物的结合相互作用。分子对接表明，chasmanthin、malabarolide、menispermacide、tinosporaside 和 tinosporinone 等化合物与 HAV 的结合效率高于其他化合物。进一步使用 100ns 分子动力学模拟、MM/GBSA 和自由能景观进行评估表明，研究中所有的植物化合物都被认为是最有前途的抗甲型肝炎病毒候选药物。我们的计算研究将鼓励进一步研究 和 临床试验。由 Ramaswamy H. Sarma 传达。
