Singh Rahul Kumar, Sarkar Kaushik, Das Rajesh Kumar
Department of Chemistry, University of North Bengal, Darjeeling, West Bengal 734013 India.
In Silico Pharmacol. 2025 Mar 6;13(1):41. doi: 10.1007/s40203-025-00323-7. eCollection 2025.
The Marburg virus (MARV), a member of the family Filoviridae, is a highly pathogenic virus causing severe hemorrhagic fever with extremely high mortality in humans and non-human primates. The MARV exhibits clinical and epidemiological features almost identical to those of the Ebola virus, no licensed vaccines or antiviral treatments have been developed yet for MARV. However, only a few treatments that remain uncertain of the disease are available to help bring a case for a new therapeutic approach. Considering the non-availability of any standard drug we have planned to identify potential inhibitors of VP24 (PDB ID: 4OR8) through a computational drug repurposing process. The workflow includes: identifying a druggable pocket on VP24, screening of FDA-approved antivirals via molecular docking, assessing the stability using molecular dynamics simulations, and estimating binding affinity through MM-PBSA calculations. After going through the analysis, the compound Bictegravir manifests as a hit compound which will undergo in vitro and in vivo validation to confirm its efficacy against MARV.
The online version contains supplementary material available at 10.1007/s40203-025-00323-7.
马尔堡病毒（MARV）是丝状病毒科的成员，是一种高致病性病毒，可导致严重出血热，在人类和非人类灵长类动物中死亡率极高。马尔堡病毒表现出与埃博拉病毒几乎相同的临床和流行病学特征，目前尚未开发出针对马尔堡病毒的许可疫苗或抗病毒治疗方法。然而，仅有少数对该疾病效果不确定的治疗方法可用于支持新的治疗方法。考虑到没有任何标准药物，我们计划通过计算药物重新利用过程来确定VP24（PDB ID：4OR8）的潜在抑制剂。工作流程包括：确定VP24上的可成药口袋，通过分子对接筛选FDA批准的抗病毒药物，使用分子动力学模拟评估稳定性，并通过MM-PBSA计算估计结合亲和力。经过分析，比克替拉韦表现为一种有前景的化合物，将进行体外和体内验证以确认其对马尔堡病毒的疗效。
在线版本包含可在10.1007/s40203-025-00323-7获取的补充材料。
