Department of Physics, School of Physical & Decision Science, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India.
J Biomol Struct Dyn. 2024 Aug;42(13):7037-7053. doi: 10.1080/07391102.2023.2246572. Epub 2023 Aug 14.
The quest to identify antiviral drug candidates for dengue and rabies viral diseases is a great challenge for the researchers. While different research is being conducted on the repurposed drugs against these two viruses, no drug compound has gained success in treating them. Therefore, in this study, 3, 4-dihydroxy complexes have been virtually designed to investigate their antiviral properties and analyze their efficiency in interaction with the concerned viral diseases. DFT calculations are carried out to study the electronic and thermodynamic properties to understand the stability and reactivity of the reported compounds. These compounds were subjected to molecular docking studies to understand the binding interactions with NS5 Dengue virus mRNA 2'-O-methyltransferase and phosphoprotein C-terminal domain of Rabies virus. MD simulation, hydrogen bond analysis, and MM/PBSA were performed at 100 ns to support the obtained docking results.Communicated by Ramaswamy H. Sarma.
针对登革热和狂犬病病毒疾病，寻找抗病毒药物候选物是研究人员面临的一大挑战。虽然针对这两种病毒的再利用药物正在进行不同的研究，但没有一种药物成分在治疗这些疾病方面取得成功。因此，在这项研究中，设计了 3,4-二羟基配合物来研究它们的抗病毒特性，并分析它们与相关病毒疾病相互作用的效率。通过 DFT 计算研究电子和热力学性质，以了解报告化合物的稳定性和反应性。这些化合物进行了分子对接研究，以了解与登革热病毒 NS5 mRNA 2'-O-甲基转移酶和狂犬病病毒磷蛋白 C 末端结构域的结合相互作用。在 100ns 下进行 MD 模拟、氢键分析和 MM/PBSA，以支持获得的对接结果。由 Ramaswamy H. Sarma 交流。
