| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T50 |
0-70 |
Sentence |
denotes |
3.1 Structural and conformational analysis of CLQ and CLQ-OH in water |
| T51 |
71-139 |
Sentence |
denotes |
The chemical structures of CLQ and CLQ-OH are shown in Fig. 1 (a,b). |
| T52 |
140-241 |
Sentence |
denotes |
The only difference between the two molecules is the presence of a terminal hydroxyl group in CLQ-OH. |
| T53 |
242-347 |
Sentence |
denotes |
This OH group has a marked influence on the conformation and water-solubilization properties of the drug. |
| T54 |
348-454 |
Sentence |
denotes |
CLQ-OH may adopt a wide range of conformations, the most stable being the extended one shown in Fig. 1(c). |
| T55 |
455-674 |
Sentence |
denotes |
When immersed in a periodic box of 31.5 Å2 with 1042 water molecules, the system reached, at equilibrium, an estimated energy of interaction of -92 kJ.mol−1, accounting for 56 water molecules solvating CLQ-OH Fig. 1(d). |
| T56 |
675-789 |
Sentence |
denotes |
In contrast, due to an intramolecular hydrophobic effect, CLQ appeared to be more condensed than CLQ-OH Fig. 1(e). |
| T57 |
790-903 |
Sentence |
denotes |
At equilibrium, CLQ was surrounded by 58 water molecules with an energy of interaction of -79 kJ.mol−1 Fig. 1(f). |
| T58 |
904-1114 |
Sentence |
denotes |
Fig. 1 Chemical structure of chloroquine (CLQ) and hydroxychloroquine (CLQ-OH). (a) CLQ. (b) CLQ-OH. (c) CLQ-OH extended conformer. (d) CLQ-OH in water. (e) Typical condensed conformer of CLQ. (f) CLQ in water. |
| T59 |
1115-1245 |
Sentence |
denotes |
The molecules in (c–f) are shown in either tube or sphere rendering (carbon, green; nitrogen, blue; oxygen, red; hydrogen, white). |
| T60 |
1246-1323 |
Sentence |
denotes |
In (c) and (e), the chlorine atom of CLQ and CLQ-OH is indicated by an arrow. |
| T61 |
1324-1490 |
Sentence |
denotes |
These water-compatible conformations of CLQ and CLQ-OH were used as initial conditions for studying the interaction of these drugs with sialic acids and gangliosides. |
