Department of Microbiology, Melaka Manipal Medical College, Manipal Academy of Higher Education, Manipal, Karnataka, India.
Department of Pharmaceutical Chemistry, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, India.
J Biomol Struct Dyn. 2023;41(21):11484-11497. doi: 10.1080/07391102.2023.2180666. Epub 2023 Feb 20.
Lichens are symbiotic organisms that have been traditionally used for treating different kinds of ailments. As there are only a few reports on the antiviral activity of lichens, we thought of evaluating the anti-Herpes simplex virus-1 (HSV-1) activity of methanolic extract of and their isolated compounds. Fractionation of crude methanolic extract of by column chromatography isolated two pure compounds. Antiviral activity was assessed using a CPE inhibition assay at non-cytotoxic concentrations on Vero cells. Molecular docking and dynamics studies were carried out against Herpes simplex type-1 thymidine kinase to understand the binding interactions of the isolated compounds with reference to acyclovir. Isolated compounds were characterized as methyl orsellinate and montagnetol by spectral methods. Methanolic extract of exhibited an EC value of 56.51 µg/ml, while the compounds methyl orsellinate and montagnetol offered EC values of 13.50 µg/ml and 37.52 µg/ml, respectively, against HSV-1 viral infection on Vero cell lines. The selectively index (SI) of montagnetol (10.93) was found to be higher when compared to that of methyl orsellinate (5.55), indicating its better anti-HSV-1 activity. The docking and dynamics studies showed montagnetol was stable throughout the 100 ns, having better interactions and docking scores with HSV-1 thymidine kinase than methyl orsellinate, as well as the standard. To understand the mechanism of montagnetol's anti-HSV-1 activity, more research is required, and this could lead to the discovery of new and effective antiviral agents.Communicated by Ramaswamy H. Sarma.
地衣是一种共生生物，传统上被用于治疗各种疾病。由于关于地衣的抗病毒活性仅有少数报道，我们考虑评估 和它们分离出的化合物对单纯疱疹病毒-1（HSV-1）的抑制活性。通过柱层析对 粗甲醇提取物进行分离，得到两种纯化合物。在不产生细胞毒性的浓度下，通过细胞病变效应抑制试验在 Vero 细胞上评估抗病毒活性。针对单纯疱疹病毒-1 胸苷激酶进行分子对接和动力学研究，以了解分离出的化合物与阿昔洛韦的结合相互作用。通过光谱方法将分离出的化合物鉴定为甲基欧山芹醇酯和蒙塔尼醇。 甲醇提取物对 HSV-1 病毒感染的 EC 值为 56.51 µg/ml，而化合物甲基欧山芹醇酯和蒙塔尼醇的 EC 值分别为 13.50 µg/ml 和 37.52 µg/ml。蒙塔尼醇（10.93）的选择性指数（SI）高于甲基欧山芹醇酯（5.55），表明其具有更好的抗 HSV-1 活性。对接和动力学研究表明，蒙塔尼醇在整个 100 ns 内都很稳定，与 HSV-1 胸苷激酶的相互作用和对接评分均优于甲基欧山芹醇酯和标准品。为了了解蒙塔尼醇抗 HSV-1 的作用机制，需要进一步研究，这可能会发现新的有效抗病毒药物。由 Ramaswamy H. Sarma 交流。
