Das Tanushree, Mukhopadhyay Chaitali
Department of Chemistry, University of Calcutta, 92, A.P.C. Road, Kolkata 700009, India.
Chem Phys Lett. 2023 Feb;812:140260. doi: 10.1016/j.cplett.2022.140260. Epub 2022 Dec 13.
Coarse-grained molecular dynamics simulations of the lipid bilayer mixture of POPC and cholesterol were carried out in the presence and absence of ganglioside monosialo 1 (GM1) with N - terminal domain (NTD) of SARS-CoV-2 spike glycoprotein. The interactions of GM1 with two different NTD orientations were compared. NTD orientation I compactly bind GM1 predominantly through the sialic acid and the external galactose moieties providing more restriction to GM1 mobility whereas orientation II is more distributed on the lipid surface and due to the relaxed mobility of GM1 there, presumably, the NTD receptor penetrates more through the membrane.
在存在和不存在神经节苷脂单唾液酸1（GM1）以及新冠病毒刺突糖蛋白N端结构域（NTD）的情况下，对1-棕榈酰-2-油酰-sn-甘油-3-磷酸胆碱（POPC）和胆固醇的脂质双层混合物进行了粗粒度分子动力学模拟。比较了GM1与两种不同NTD取向的相互作用。NTD取向I主要通过唾液酸和外部半乳糖部分紧密结合GM1，对GM1的流动性提供更多限制，而取向II在脂质表面分布更广泛，并且由于GM1在那里的流动性较宽松，推测NTD受体更多地穿透膜。
