Abstract：
RNA-dependent RNA polymerase (RdRp) is considered a potential drug target for dengue virus (DENV) inhibition and has attracted attention in antiviral drug discovery. Here, we screened 121 natural compounds from Litsea cubeba against DENV RdRp using various approaches of computer-based drug discovery. Notably, we identified four potential compounds (Ushinsunine, Cassameridine, (+)-Epiexcelsin, (-)-Phanostenine) with good binding scores and allosteric interactions with the target protein. Moreover, molecular dynamics simulation studies were done to check the conformational stability of the complexes under given conditions. Additionally, we performed post-simulation analysis to find the stability of potential drugs in the target protein. The findings suggest Litsea cubeba-derived phytomolecules as a therapeutic solution to control DENV infection.Communicated by Ramaswamy H. Sarma.
摘要：
RNA依赖性RNA聚合酶（RdRp）被认为是登革病毒（DENV）抑制的潜在药物靶标，并在抗病毒药物发现中引起了关注。这里,我们使用基于计算机的药物发现的各种方法，从Litseacubeba中筛选了121种针对DENVRdRp的天然化合物。值得注意的是,我们确定了四种潜在的化合物(Ushinsunine，Cassameridine,(+)-Epiexcelsin,（-）-Phanostenine）具有良好的结合评分和与靶蛋白的变构相互作用。此外，进行了分子动力学模拟研究，以检查在给定条件下复合物的构象稳定性。此外,我们进行了模拟后分析,以发现潜在药物在靶蛋白中的稳定性.研究结果表明，Litseacubeba衍生的植物分子可作为控制DENV感染的治疗方案。由RamaswamyH.Sarma沟通。
