Faculty of Biology, Lomonosov Moscow State University, Moscow 119234, Russia.
Scientific and Educational Mathematical Center «Sofia Kovalevskaya Northwestern Center for Mathematical Research», Pskov State University, Pskov 180000, Russia.
Int J Mol Sci. 2023 Nov 2;24(21):15909. doi: 10.3390/ijms242115909.
Methylene blue has multiple antiviral properties against Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2). The ability of methylene blue to inhibit different stages of the virus life cycle, both in light-independent and photodynamic processes, is used in clinical practice. At the same time, the molecular aspects of the interactions of methylene blue with molecular components of coronaviruses are not fully understood. Here, we use Brownian dynamics to identify methylene blue binding sites on the SARS-CoV-2 envelope. The local lipid and protein composition of the coronavirus envelope plays a crucial role in the binding of this cationic dye. Viral structures targeted by methylene blue include the S and E proteins and negatively charged lipids. We compare the obtained results with known experimental data on the antiviral effects of methylene blue to elucidate the molecular basis of its activity against coronaviruses.
亚甲蓝对严重急性呼吸系统综合症相关冠状病毒 2（SARS-CoV-2）具有多种抗病毒特性。亚甲蓝在非光依赖和光动力过程中抑制病毒生命周期不同阶段的能力在临床实践中得到了应用。同时，亚甲蓝与冠状病毒分子成分相互作用的分子方面还不完全清楚。在这里，我们使用布朗动力学来确定 SARS-CoV-2 包膜上亚甲蓝的结合位点。冠状病毒包膜的局部脂质和蛋白质组成在这种阳离子染料的结合中起着至关重要的作用。亚甲蓝靶向的病毒结构包括 S 和 E 蛋白以及带负电荷的脂质。我们将获得的结果与亚甲蓝抗病毒作用的已知实验数据进行比较，以阐明其针对冠状病毒活性的分子基础。
