LitCovid-sentences  

PMC:7128678 / 11157-14484 JSONTXT 9 Projects

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Id Subject Object Predicate Lexical cue
T84 0-90 Sentence denotes In the respiratory tract, sialic acids are usually part of glycoproteins and gangliosides.
T85 91-236 Sentence denotes Molecular modelling approaches were used to assess whether CLQ and CLQ-OH can recognize sialic acid units in their natural molecular environment.
T86 237-352 Sentence denotes In these simulations, ganglioside GM1 was chosen as a representative example of human plasma membrane gangliosides.
T87 353-406 Sentence denotes A first series of simulations was performed with CLQ.
T88 407-526 Sentence denotes When merged with the ganglioside, CLQ had two distinct binding sites, both located in the polar saccharide part of GM1.
T89 527-622 Sentence denotes The first site was located at the tip of the saccharide moiety of the ganglioside Fig. 4 (a,b).
T90 623-682 Sentence denotes The energy of interaction was estimated to be -47 kJ.mol−1.
T91 683-817 Sentence denotes CLQ retained the typical L-shape structure of the water-soluble conformer bound to isolated sialic acids [compare Figs 2(c) and 4(a)].
T92 818-948 Sentence denotes From a mechanistic point of view, the carboxylate group of the sialic acid of GM1 was oriented towards the cationic groups of CLQ.
T93 949-1089 Sentence denotes The rings of CLQ faced the N-acetylgalactosamine (GalNAc) residue of GM1, establishing both OH-π interaction and hydrogen bonding Fig. 4(b).
T94 1090-1205 Sentence denotes The second site was in a large area including both the ceramide–sugar junction and the saccharide moiety Fig. 4(c).
T95 1206-1395 Sentence denotes The chlorine atom of CLQ was oriented towards the ceramide axis, allowing the nitrogen-containing ring of CLQ to stack on to the pyrane ring of the first sugar residue [i.e. glucose (Glc)].
T96 1396-1550 Sentence denotes The perfect geometric complementarity of the two partners Fig. 4(c,d) accounted for a particularly high energy of interaction in this case (-61 kJ.mol−1).
T97 1551-1752 Sentence denotes Interestingly, there was no overlap between the two CLQ-binding sites on GM1, so the ganglioside could accommodate two CLQ molecules Fig. 4(e), reaching a global energy of interaction of -108 kJ.mol−1.
T98 1753-1853 Sentence denotes A similar situation was observed with CLQ-OH, which occupies the same binding site as CLQ Fig. 4(f).
T99 1854-2009 Sentence denotes In this case, the energy of interaction was further increased by stabilizing contacts established between the two CLQ-OH molecules, reaching -120 kJ.mol−1.
T100 2010-2132 Sentence denotes Overall, these data showed that CLQ and CLQ-OH have a good fit for sialic acids, either isolated or bound to gangliosides.
T101 2133-2252 Sentence denotes Fig. 4 Molecular modelling simulations of chloroquine (CLQ) and hydroxychloroquine (CLQ-OH) binding to ganglioside GM1.
T102 2253-2703 Sentence denotes The surface electrostatic potential of GM1 indicates a non-polar, membrane-embedded part corresponding to ceramide (white areas), and an acidic part protruding in the extracellular space corresponding to the sialic-acid-containing saccharide part (red areas). (a) CLQ bound to the tip of the carbohydrate moiety of GM1. (b) Molecular mechanism of CLQ–ganglioside interactions. (c) Molecular dynamics simulations revealed a second site of interaction.
T103 2704-3219 Sentence denotes In this case, the aromatic cycles of CLQ are positioned at the ceramide–sugar junction, whereas the nitrogen atoms interact with the acidic part of the ganglioside (not illustrated). (d,e) Surface views of GM1 complexed with one (d) or two (e) CLQ molecules (both in blue), illustrating the geometric complementarity of GM1 and CLQ molecules. (f) One GM1 molecule can also accommodate two distinct CLQ-OH molecules simultaneously, after slight rearrangement allowing increased fit due to CLQ-OH/CLQ-OH interactions.
T104 3220-3327 Sentence denotes To improve clarity, CLQ-OH molecules bound to GM1 are represented in two distinct colours (blue and green).