| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T76 |
0-86 |
Sentence |
denotes |
Next, CLQ-OH was tested to assess whether it could, as CLQ, bind to 9-O-SIA (Fig. 3 ). |
| T77 |
87-278 |
Sentence |
denotes |
The complex obtained with CLQ-OH was very similar to that obtained with CLQ [compare Fig. 3(a,b) with Fig. 2(e,f), although several conformational adjustments occurred during the simulations. |
| T78 |
279-415 |
Sentence |
denotes |
Interestingly, the OH group of CLQ-OH reinforced the binding of CLQ to sialic acid through establishment of a hydrogen bond Fig. 3(c,d). |
| T79 |
416-674 |
Sentence |
denotes |
Overall, this hydrogen bond compensated for the slight loss of energy caused by the conformational rearrangement, and the energy of interaction of the complex was estimated to be -46 kJ.mol−1, which is very close to the value obtained for CLQ (-45 kJ.mol−1). |
| T80 |
675-857 |
Sentence |
denotes |
Fig. 3 Molecular modelling of hydroxychloroquine (CLQ-OH) interaction with sialic acids. (a,b) Surface representation of CLQ-OH bound to N-acetyl-9-O-acetylneuraminic acid (9-O-SIA). |
| T81 |
858-902 |
Sentence |
denotes |
Two opposite views of the complex are shown. |
| T82 |
903-1104 |
Sentence |
denotes |
Note the geometric complementarity between CLQ-OH (in blue) and 9-O-SIA (in red). (c,d) Molecular mechanism of CLQ-OH binding to 9-O-SIA: combination of electrostatic interactions and hydrogen bonding. |
